PubChemLite - 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,26-dotetracontafluorohexacosane (C26H12F42)

Structural Information

Molecular Formula

SMILES

C(CCCC(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CCC(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C26H12F42/c27-7(28,9(31,32)11(35,36)13(39,40)15(43,44)17(47,48)19(51,52)21(55,56)23(59,60)25(63,64)65)5-3-1-2-4-6-8(29,30)10(33,34)12(37,38)14(41,42)16(45,46)18(49,50)20(53,54)22(57,58)24(61,62)26(66,67)68/h1-6H2

InChIKey

KNZBXTXREIVSMC-UHFFFAOYSA-N

Compound name

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,26-dotetracontafluorohexacosane

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	1123.0342	262.1
[M+Na]+	1145.0161	262.8
[M-H]-	1121.0196	273.4
[M+NH4]+	1140.0607	272.0
[M+K]+	1160.9901	277.6
[M+H-H2O]+	1105.0242	251.3
[M+HCOO]-	1167.0251	272.6
[M+CH3COO]-	1181.0408	279.2
[M+Na-2H]-	1143.0016	265.4
[M]+	1122.0264	254.6
[M]-	1122.0274	254.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1123.0342

262.1

[M+Na]+

1145.0161

262.8

[M-H]-

1121.0196

273.4

[M+NH4]+

1140.0607

272.0

[M+K]+

1160.9901

277.6

[M+H-H2O]+

1105.0242

251.3

[M+HCOO]-

1167.0251

272.6

[M+CH3COO]-

1181.0408

279.2

[M+Na-2H]-

1143.0016

265.4

[M]+

1122.0264

254.6

[M]-

1122.0274

254.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,26-dotetracontafluorohexacosane

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe