PubChemLite - 2-propenoic acid, 2-[[(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)sulfonyl]methylamino]ethyl ester (C16H14F17NO4S)

Structural Information

Molecular Formula

SMILES

CN(CCOC(=O)C=C)S(=O)(=O)CCC(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/C16H14F17NO4S/c1-3-8(35)38-6-5-34(2)39(36,37)7-4-9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h3H,1,4-7H2,2H3

InChIKey

OHZQKIHETAGXCE-UHFFFAOYSA-N

Compound name

2-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonyl(methyl)amino]ethyl prop-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]+	640.04451	200.9
[M+Na]+	662.02645	206.6
[M-H]-	638.02995	212.2
[M+NH4]+	657.07105	215.9
[M+K]+	678.00039	217.0
[M+H-H2O]+	622.03449	189.9
[M+HCOO]-	684.03543	216.8
[M+CH3COO]-	698.05108	258.1
[M+Na-2H]-	660.01190	198.2
[M]+	639.03668	201.6
[M]-	639.03778	201.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

640.04451

200.9

[M+Na]+

662.02645

206.6

[M-H]-

638.02995

212.2

[M+NH4]+

657.07105

215.9

[M+K]+

678.00039

217.0

[M+H-H2O]+

622.03449

189.9

[M+HCOO]-

684.03543

216.8

[M+CH3COO]-

698.05108

258.1

[M+Na-2H]-

660.01190

198.2

[M]+

639.03668

201.6

[M]-

639.03778

201.6

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-[[(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)sulfonyl]methylamino]ethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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