CID 54689377

Chembl245483

Structural Information

Molecular Formula
C11H9F2NO4
SMILES
C1=C(C=C(C=C1F)F)CNC(=O)/C=C(/C(=O)O)\O
InChI
InChI=1S/C11H9F2NO4/c12-7-1-6(2-8(13)3-7)5-14-10(16)4-9(15)11(17)18/h1-4,15H,5H2,(H,14,16)(H,17,18)/b9-4-
InChIKey
FNLKJWMGGUSYFU-WTKPLQERSA-N
Compound name
(Z)-4-[(3,5-difluorophenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

257.04996 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.05724 151.9
[M+Na]+ 280.03918 158.6
[M-H]- 256.04268 150.3
[M+NH4]+ 275.08378 166.8
[M+K]+ 296.01312 155.4
[M+H-H2O]+ 240.04722 144.1
[M+HCOO]- 302.04816 170.1
[M+CH3COO]- 316.06381 192.2
[M+Na-2H]- 278.02463 152.0
[M]+ 257.04941 148.0
[M]- 257.05051 148.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.