Dtxsid60895398 (C21H19F25)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCC(C(C(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)(F)F)(F)F

InChI

InChI=1S/C21H19F25/c1-2-3-4-5-6-7-8-9-10(22,23)11(24,25)12(26,27)13(28,29)14(30,31)15(32,33)16(34,35)17(36,37)18(38,39)19(40,41)20(42,43)21(44,45)46/h2-9H2,1H3

InChIKey

RQMJRNGTYOKIPQ-UHFFFAOYSA-N

Compound name

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-pentacosafluorohenicosane

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]+	747.116036	213.5
[M+Na]+	769.097978	216.3
[M-H]-	745.101484	221.3
[M+NH4]+	764.142583	224.4
[M+K]+	785.071918	232.0
[M+H-H2O]+	729.106020	199.6
[M+HCOO]-	791.106961	229.9
[M+CH3COO]-	805.122611	271.7
[M+Na-2H]-	767.083426	212.2
[M]+	746.10821142	211.6
[M]-	746.10930858	211.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

747.116036

213.5

[M+Na]+

769.097978

216.3

[M-H]-

745.101484

221.3

[M+NH4]+

764.142583

224.4

[M+K]+

785.071918

232.0

[M+H-H2O]+

729.106020

199.6

[M+HCOO]-

791.106961

229.9

[M+CH3COO]-

805.122611

271.7

[M+Na-2H]-

767.083426

212.2

[M]+

746.10821142

211.6

[M]-

746.10930858

211.6

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

Dtxsid60895398

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe