3820-83-5 (C12H11F17NO6PS)

Structural Information

Molecular Formula

SMILES

CCN(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/C12H11F17NO6PS/c1-2-30(3-4-36-37(31,32)33)38(34,35)12(28,29)10(23,24)8(19,20)6(15,16)5(13,14)7(17,18)9(21,22)11(25,26)27/h2-4H2,1H3,(H2,31,32,33)

InChIKey

JRSUJBJSUYPODE-UHFFFAOYSA-N

Compound name

2-[ethyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)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]+	651.98458	197.1
[M+Na]+	673.96652	198.9
[M-H]-	649.97002	209.3
[M+NH4]+	669.01112	209.4
[M+K]+	689.94046	208.4
[M+H-H2O]+	633.97456	177.5
[M+HCOO]-	695.97550	213.4
[M+CH3COO]-	709.99115	254.6
[M+Na-2H]-	671.95197	191.4
[M]+	650.97675	196.8
[M]-	650.97785	196.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

651.98458

197.1

[M+Na]+

673.96652

198.9

[M-H]-

649.97002

209.3

[M+NH4]+

669.01112

209.4

[M+K]+

689.94046

208.4

[M+H-H2O]+

633.97456

177.5

[M+HCOO]-

695.97550

213.4

[M+CH3COO]-

709.99115

254.6

[M+Na-2H]-

671.95197

191.4

[M]+

650.97675

196.8

[M]-

650.97785

196.8

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

3820-83-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe