53638-11-2 (C14H3F26I)

Structural Information

Molecular Formula

SMILES

C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)I)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C14H3F26I/c15-3(16,5(19,20)7(23,24)9(27,28)11(31,32)13(35,36)37)1-2(41)4(17,18)6(21,22)8(25,26)10(29,30)12(33,34)14(38,39)40/h2H,1H2

InChIKey

VNKUHJSRWROOHW-UHFFFAOYSA-N

Compound name

1,1,1,2,2,3,3,4,4,5,5,6,6,9,9,10,10,11,11,12,12,13,13,14,14,14-hexacosafluoro-7-iodotetradecane

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]+	792.893676	226.2
[M+Na]+	814.875618	230.1
[M-H]-	790.879124	235.8
[M+NH4]+	809.920223	237.6
[M+K]+	830.849558	243.6
[M+H-H2O]+	774.883660	214.0
[M+HCOO]-	836.884601	241.0
[M+CH3COO]-	850.900251	263.7
[M+Na-2H]-	812.861066	225.7
[M]+	791.88585142	222.3
[M]-	791.88694858	222.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

792.893676

226.2

[M+Na]+

814.875618

230.1

[M-H]-

790.879124

235.8

[M+NH4]+

809.920223

237.6

[M+K]+

830.849558

243.6

[M+H-H2O]+

774.883660

214.0

[M+HCOO]-

836.884601

241.0

[M+CH3COO]-

850.900251

263.7

[M+Na-2H]-

812.861066

225.7

[M]+

791.88585142

222.3

[M]-

791.88694858

222.3

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

53638-11-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe