CID 54727747

Chembl221024

Structural Information

Molecular Formula
C10H8ClNO4
SMILES
C1=CC(=CC(=C1)Cl)NC(=O)/C=C(/C(=O)O)\O
InChI
InChI=1S/C10H8ClNO4/c11-6-2-1-3-7(4-6)12-9(14)5-8(13)10(15)16/h1-5,13H,(H,12,14)(H,15,16)/b8-5-
InChIKey
OWMFONMIACZSHQ-YVMONPNESA-N
Compound name
(Z)-4-(3-chloroanilino)-2-hydroxy-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

241.01419 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.021466 147.7
[M+Na]+ 264.003408 154.7
[M-H]- 240.006914 148.9
[M+NH4]+ 259.048013 164.2
[M+K]+ 279.977348 150.7
[M+H-H2O]+ 224.011450 143.1
[M+HCOO]- 286.012391 164.1
[M+CH3COO]- 300.028041 186.3
[M+Na-2H]- 261.988856 150.0
[M]+ 241.01364142 147.7
[M]- 241.01473858 147.7
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.