1040629-78-4 (C14HF30NO4S2)

Structural Information

Molecular Formula

SMILES

C(C(C(C(F)(F)F)(F)F)(F)F)(C(C(C(F)(F)S(=O)(=O)NS(=O)(=O)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/C14HF30NO4S2/c15-1(16,3(19,20)7(27,28)11(35,36)37)5(23,24)9(31,32)13(41,42)50(46,47)45-51(48,49)14(43,44)10(33,34)6(25,26)2(17,18)4(21,22)8(29,30)12(38,39)40/h45H

InChIKey

MYOCYCZWXQNYSW-UHFFFAOYSA-N

Compound name

1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoro-N-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonyl)heptane-1-sulfonamide

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]+	881.894076	221.0
[M+Na]+	903.876018	221.6
[M-H]-	879.879524	234.1
[M+NH4]+	898.920623	233.6
[M+K]+	919.849958	237.1
[M+H-H2O]+	863.884060	206.8
[M+HCOO]-	925.885001	236.0
[M+CH3COO]-	939.900651	270.6
[M+Na-2H]-	901.861466	222.7
[M]+	880.88625142	221.7
[M]-	880.88734858	221.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

881.894076

221.0

[M+Na]+

903.876018

221.6

[M-H]-

879.879524

234.1

[M+NH4]+

898.920623

233.6

[M+K]+

919.849958

237.1

[M+H-H2O]+

863.884060

206.8

[M+HCOO]-

925.885001

236.0

[M+CH3COO]-

939.900651

270.6

[M+Na-2H]-

901.861466

222.7

[M]+

880.88625142

221.7

[M]-

880.88734858

221.7

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

1040629-78-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe