Dtxsid50895488 (C30H40F21I)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCC(CC(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)I

InChI

InChI=1S/C30H40F21I/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(52)19-21(31,32)22(33,34)23(35,36)24(37,38)25(39,40)26(41,42)27(43,44)28(45,46)29(47,48)30(49,50)51/h20H,2-19H2,1H3

InChIKey

FGQWUSKFGXQYDQ-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-henicosafluoro-12-iodotriacontane

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]+	927.191236	269.3
[M+Na]+	949.173178	271.9
[M-H]-	925.176684	272.6
[M+NH4]+	944.217783	279.5
[M+K]+	965.147118	288.2
[M+H-H2O]+	909.181220	255.9
[M+HCOO]-	971.182161	280.1
[M+CH3COO]-	985.197811	288.0
[M+Na-2H]-	947.158626	260.9
[M]+	926.18341142	265.4
[M]-	926.18450858	265.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

927.191236

269.3

[M+Na]+

949.173178

271.9

[M-H]-

925.176684

272.6

[M+NH4]+

944.217783

279.5

[M+K]+

965.147118

288.2

[M+H-H2O]+

909.181220

255.9

[M+HCOO]-

971.182161

280.1

[M+CH3COO]-

985.197811

288.0

[M+Na-2H]-

947.158626

260.9

[M]+

926.18341142

265.4

[M]-

926.18450858

265.4

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

Dtxsid50895488

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe