PubChemLite - 71463-78-0 (C13H13F17NO5PS)

Structural Information

Molecular Formula

SMILES

CCN(CCCP(=O)(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/C13H13F17NO5PS/c1-2-31(4-3-5-37(32,33)34)38(35,36)13(29,30)11(24,25)9(20,21)7(16,17)6(14,15)8(18,19)10(22,23)12(26,27)28/h2-5H2,1H3,(H2,32,33,34)

InChIKey

INHFWJVSNWHLSP-UHFFFAOYSA-N

Compound name

3-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]propylphosphonic 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]+	650.00533	155.4
[M+Na]+	671.98727	155.6
[M+NH4]+	667.03187	155.7
[M+K]+	687.96121	155.7
[M-H]-	647.99077	155.4
[M+Na-2H]-	669.97272	155.3
[M]+	648.99750	155.5
[M]-	648.99860	155.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

650.00533

155.4

[M+Na]+

671.98727

155.6

[M+NH4]+

667.03187

155.7

[M+K]+

687.96121

155.7

[M-H]-

647.99077

155.4

[M+Na-2H]-

669.97272

155.3

[M]+

648.99750

155.5

[M]-

648.99860

155.5

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

71463-78-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe