PubChemLite - 64264-44-4 (C13H13F17NO6PS)

Structural Information

Molecular Formula

SMILES

CCCN(CCOP(=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/C13H13F17NO6PS/c1-2-3-31(4-5-37-38(32,33)34)39(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

WTBPTHWHWVYYJV-UHFFFAOYSA-N

Compound name

2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl(propyl)amino]ethyl dihydrogen phosphate

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]+	666.00028	200.7
[M+Na]+	687.98222	202.4
[M-H]-	663.98572	212.6
[M+NH4]+	683.02682	213.0
[M+K]+	703.95616	212.2
[M+H-H2O]+	647.99026	181.0
[M+HCOO]-	709.99120	216.7
[M+CH3COO]-	724.00685	256.9
[M+Na-2H]-	685.96767	194.6
[M]+	664.99245	200.4
[M]-	664.99355	200.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

666.00028

200.7

[M+Na]+

687.98222

202.4

[M-H]-

663.98572

212.6

[M+NH4]+

683.02682

213.0

[M+K]+

703.95616

212.2

[M+H-H2O]+

647.99026

181.0

[M+HCOO]-

709.99120

216.7

[M+CH3COO]-

724.00685

256.9

[M+Na-2H]-

685.96767

194.6

[M]+

664.99245

200.4

[M]-

664.99355

200.4

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

64264-44-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe