62880-95-9 (C15H18F13NO4S2)

Structural Information

Molecular Formula

SMILES

CC(C)(CS(=O)(=O)O)NC(=O)CCSCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C15H18F13NO4S2/c1-9(2,7-35(31,32)33)29-8(30)3-5-34-6-4-10(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,31,32,33)

InChIKey

DKVATWZCDNHYCW-UHFFFAOYSA-N

Compound name

2-methyl-2-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)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]+	588.054216	193.0
[M+Na]+	610.036158	194.7
[M-H]-	586.039664	197.3
[M+NH4]+	605.080763	200.7
[M+K]+	626.010098	203.8
[M+H-H2O]+	570.044200	180.3
[M+HCOO]-	632.045141	207.1
[M+CH3COO]-	646.060791	245.9
[M+Na-2H]-	608.021606	186.8
[M]+	587.04639142	194.6
[M]-	587.04748858	194.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

588.054216

193.0

[M+Na]+

610.036158

194.7

[M-H]-

586.039664

197.3

[M+NH4]+

605.080763

200.7

[M+K]+

626.010098

203.8

[M+H-H2O]+

570.044200

180.3

[M+HCOO]-

632.045141

207.1

[M+CH3COO]-

646.060791

245.9

[M+Na-2H]-

608.021606

186.8

[M]+

587.04639142

194.6

[M]-

587.04748858

194.6

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

62880-95-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe