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]+ 242.02147 147.7
[M+Na]+ 264.00341 154.7
[M-H]- 240.00691 148.9
[M+NH4]+ 259.04801 164.2
[M+K]+ 279.97735 150.7
[M+H-H2O]+ 224.01145 143.1
[M+HCOO]- 286.01239 164.1
[M+CH3COO]- 300.02804 186.3
[M+Na-2H]- 261.98886 150.0
[M]+ 241.01364 147.7
[M]- 241.01474 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.