2355-31-9 (C11H6F17NO4S)

Structural Information

Molecular Formula

SMILES

CN(CC(=O)O)S(=O)(=O)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

InChI

InChI=1S/C11H6F17NO4S/c1-29(2-3(30)31)34(32,33)11(27,28)9(22,23)7(18,19)5(14,15)4(12,13)6(16,17)8(20,21)10(24,25)26/h2H2,1H3,(H,30,31)

InChIKey

QNDHIRFIMVNHBN-UHFFFAOYSA-N

Compound name

2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(methyl)amino]acetic 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]+	571.98188	181.0
[M+Na]+	593.96382	186.2
[M-H]-	569.96732	192.8
[M+NH4]+	589.00842	194.1
[M+K]+	609.93776	195.4
[M+H-H2O]+	553.97186	169.7
[M+HCOO]-	615.97280	196.8
[M+CH3COO]-	629.98845	245.8
[M+Na-2H]-	591.94927	179.8
[M]+	570.97405	181.1
[M]-	570.97515	181.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.98188

181.0

[M+Na]+

593.96382

186.2

[M-H]-

569.96732

192.8

[M+NH4]+

589.00842

194.1

[M+K]+

609.93776

195.4

[M+H-H2O]+

553.97186

169.7

[M+HCOO]-

615.97280

196.8

[M+CH3COO]-

629.98845

245.8

[M+Na-2H]-

591.94927

179.8

[M]+

570.97405

181.1

[M]-

570.97515

181.1

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

2355-31-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe