CID 54730619

Chembl393776

Structural Information

Molecular Formula
C11H10ClNO4
SMILES
C1=CC=C(C(=C1)CNC(=O)/C=C(/C(=O)O)\O)Cl
InChI
InChI=1S/C11H10ClNO4/c12-8-4-2-1-3-7(8)6-13-10(15)5-9(14)11(16)17/h1-5,14H,6H2,(H,13,15)(H,16,17)/b9-5-
InChIKey
WDUDQHWEJPFLBB-UITAMQMPSA-N
Compound name
(Z)-4-[(2-chlorophenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

255.02983 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.037106 152.4
[M+Na]+ 278.019048 158.9
[M-H]- 254.022554 153.4
[M+NH4]+ 273.063653 168.3
[M+K]+ 293.992988 154.7
[M+H-H2O]+ 238.027090 147.5
[M+HCOO]- 300.028031 168.4
[M+CH3COO]- 314.043681 189.3
[M+Na-2H]- 276.004496 154.1
[M]+ 255.02928142 152.7
[M]- 255.03037858 152.7
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.