97259-81-9 (C15H10F17NO4)

Structural Information

Molecular Formula

SMILES

C(C(CNC(=O)/C=C\C(=O)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/C15H10F17NO4/c16-8(17,3-5(34)4-33-6(35)1-2-7(36)37)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)32/h1-2,5,34H,3-4H2,(H,33,35)(H,36,37)/b2-1-

InChIKey

XNKYZUYJMBXTGL-UPHRSURJSA-N

Compound name

(Z)-4-[(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl)amino]-4-oxobut-2-enoic acid

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]+	592.041076	183.1
[M+Na]+	614.023018	188.5
[M-H]-	590.026524	195.6
[M+NH4]+	609.067623	193.5
[M+K]+	629.996958	197.3
[M+H-H2O]+	574.031060	171.4
[M+HCOO]-	636.032001	193.7
[M+CH3COO]-	650.047651	247.8
[M+Na-2H]-	612.008466	180.7
[M]+	591.03325142	177.6
[M]-	591.03434858	177.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

592.041076

183.1

[M+Na]+

614.023018

188.5

[M-H]-

590.026524

195.6

[M+NH4]+

609.067623

193.5

[M+K]+

629.996958

197.3

[M+H-H2O]+

574.031060

171.4

[M+HCOO]-

636.032001

193.7

[M+CH3COO]-

650.047651

247.8

[M+Na-2H]-

612.008466

180.7

[M]+

591.03325142

177.6

[M]-

591.03434858

177.6

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

97259-81-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe