1911606-13-7 (C15H18F13NO6S2)

Structural Information

Molecular Formula

SMILES

CC(C)(CS(=O)(=O)O)NC(=O)CCS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C15H18F13NO6S2/c1-9(2,7-37(33,34)35)29-8(30)3-5-36(31,32)6-4-10(16,17)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h3-7H2,1-2H3,(H,29,30)(H,33,34,35)

InChIKey

RZBHYDQKJKDSNP-UHFFFAOYSA-N

Compound name

2-methyl-2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonyl)propanoylamino]propane-1-sulfonic acid

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]+	620.044076	192.7
[M+Na]+	642.026018	194.4
[M-H]-	618.029524	201.4
[M+NH4]+	637.070623	203.4
[M+K]+	657.999958	203.9
[M+H-H2O]+	602.034060	179.2
[M+HCOO]-	664.035001	208.5
[M+CH3COO]-	678.050651	247.9
[M+Na-2H]-	640.011466	187.4
[M]+	619.03625142	196.4
[M]-	619.03734858	196.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

620.044076

192.7

[M+Na]+

642.026018

194.4

[M-H]-

618.029524

201.4

[M+NH4]+

637.070623

203.4

[M+K]+

657.999958

203.9

[M+H-H2O]+

602.034060

179.2

[M+HCOO]-

664.035001

208.5

[M+CH3COO]-

678.050651

247.9

[M+Na-2H]-

640.011466

187.4

[M]+

619.03625142

196.4

[M]-

619.03734858

196.4

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

1911606-13-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe