Dtxsid70895526 (C28H16F42)

Structural Information

Molecular Formula

SMILES

C(CCCCC(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)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

InChI

InChI=1S/C28H16F42/c29-9(30,11(33,34)13(37,38)15(41,42)17(45,46)19(49,50)21(53,54)23(57,58)25(61,62)27(65,66)67)7-5-3-1-2-4-6-8-10(31,32)12(35,36)14(39,40)16(43,44)18(47,48)20(51,52)22(55,56)24(59,60)26(63,64)28(68,69)70/h1-8H2

InChIKey

DINNCEFEQGXTPY-UHFFFAOYSA-N

Compound name

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,27,27,28,28,28-dotetracontafluorooctacosane

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]+	1151.065376	266.6
[M+Na]+	1173.047318	267.2
[M-H]-	1149.050824	277.7
[M+NH4]+	1168.091923	276.5
[M+K]+	1189.021258	282.2
[M+H-H2O]+	1133.055360	255.7
[M+HCOO]-	1195.056301	276.8
[M+CH3COO]-	1209.071951	280.7
[M+Na-2H]-	1171.032766	269.5
[M]+	1150.05755142	259.1
[M]-	1150.05864858	259.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1151.065376

266.6

[M+Na]+

1173.047318

267.2

[M-H]-

1149.050824

277.7

[M+NH4]+

1168.091923

276.5

[M+K]+

1189.021258

282.2

[M+H-H2O]+

1133.055360

255.7

[M+HCOO]-

1195.056301

276.8

[M+CH3COO]-

1209.071951

280.7

[M+Na-2H]-

1171.032766

269.5

[M]+

1150.05755142

259.1

[M]-

1150.05864858

259.1

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

Dtxsid70895526

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe