PubChemLite - Einecs 267-705-5 (C16H16F15NO4S)

Structural Information

Molecular Formula

SMILES

CC(=C)C(=O)OCCCCN(C)S(=O)(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C16H16F15NO4S/c1-8(2)9(33)36-7-5-4-6-32(3)37(34,35)16(30,31)14(25,26)12(21,22)10(17,18)11(19,20)13(23,24)15(27,28)29/h1,4-7H2,2-3H3

InChIKey

CRGIYPZDEQHQFH-UHFFFAOYSA-N

Compound name

4-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylsulfonyl)amino]butyl 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]+	604.06328	200.0
[M+Na]+	626.04522	206.6
[M-H]-	602.04872	211.1
[M+NH4]+	621.08982	215.6
[M+K]+	642.01916	215.8
[M+H-H2O]+	586.05326	190.5
[M+HCOO]-	648.05420	213.9
[M+CH3COO]-	662.06985	254.3
[M+Na-2H]-	624.03067	196.9
[M]+	603.05545	200.7
[M]-	603.05655	200.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

604.06328

200.0

[M+Na]+

626.04522

206.6

[M-H]-

602.04872

211.1

[M+NH4]+

621.08982

215.6

[M+K]+

642.01916

215.8

[M+H-H2O]+

586.05326

190.5

[M+HCOO]-

648.05420

213.9

[M+CH3COO]-

662.06985

254.3

[M+Na-2H]-

624.03067

196.9

[M]+

603.05545

200.7

[M]-

603.05655

200.7

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

Einecs 267-705-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe