PubChemLite - 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)pentyl dihydrogen phosphate (C13H13F17NO6PS)

Structural Information

Molecular Formula

SMILES

CCC(CCOP(=O)(O)O)NS(=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/c1-2-5(3-4-37-38(32,33)34)31-39(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/h5,31H,2-4H2,1H3,(H2,32,33,34)

InChIKey

OVGBXUQXXOWUAN-UHFFFAOYSA-N

Compound name

3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)pentyl 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	197.9
[M+Na]+	687.98222	198.7
[M-H]-	663.98572	209.3
[M+NH4]+	683.02682	208.3
[M+K]+	703.95616	208.6
[M+H-H2O]+	647.99026	177.2
[M+HCOO]-	709.99120	212.6
[M+CH3COO]-	724.00685	255.0
[M+Na-2H]-	685.96767	191.3
[M]+	664.99245	196.5
[M]-	664.99355	196.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

666.00028

197.9

[M+Na]+

687.98222

198.7

[M-H]-

663.98572

209.3

[M+NH4]+

683.02682

208.3

[M+K]+

703.95616

208.6

[M+H-H2O]+

647.99026

177.2

[M+HCOO]-

709.99120

212.6

[M+CH3COO]-

724.00685

255.0

[M+Na-2H]-

685.96767

191.3

[M]+

664.99245

196.5

[M]-

664.99355

196.5

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

3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)pentyl dihydrogen phosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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