PubChemLite - 2-propenoic acid, 2-methyl-, 2-[[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)sulfonyl]methylamino]ethyl ester (C15H12F17NO4S)

Structural Information

Molecular Formula

SMILES

CC(=C)C(=O)OCCNCS(=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/C15H12F17NO4S/c1-6(2)7(34)37-4-3-33-5-38(35,36)15(31,32)13(26,27)11(22,23)9(18,19)8(16,17)10(20,21)12(24,25)14(28,29)30/h33H,1,3-5H2,2H3

InChIKey

VEMMXJGDIAYWIC-UHFFFAOYSA-N

Compound name

2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylmethylamino)ethyl 2-methylprop-2-enoate

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]+	626.02883	194.8
[M+Na]+	648.01077	199.8
[M-H]-	624.01427	206.0
[M+NH4]+	643.05537	208.0
[M+K]+	663.98471	209.9
[M+H-H2O]+	608.01881	183.0
[M+HCOO]-	670.01975	209.8
[M+CH3COO]-	684.03540	253.8
[M+Na-2H]-	645.99622	192.0
[M]+	625.02100	194.5
[M]-	625.02210	194.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

626.02883

194.8

[M+Na]+

648.01077

199.8

[M-H]-

624.01427

206.0

[M+NH4]+

643.05537

208.0

[M+K]+

663.98471

209.9

[M+H-H2O]+

608.01881

183.0

[M+HCOO]-

670.01975

209.8

[M+CH3COO]-

684.03540

253.8

[M+Na-2H]-

645.99622

192.0

[M]+

625.02100

194.5

[M]-

625.02210

194.5

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

2-propenoic acid, 2-methyl-, 2-[[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)sulfonyl]methylamino]ethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe