CID 54730622

Chembl247124

Structural Information

Molecular Formula
C12H12ClNO5
SMILES
COC1=C(C=C(C=C1)CNC(=O)/C=C(/C(=O)O)\O)Cl
InChI
InChI=1S/C12H12ClNO5/c1-19-10-3-2-7(4-8(10)13)6-14-11(16)5-9(15)12(17)18/h2-5,15H,6H2,1H3,(H,14,16)(H,17,18)/b9-5-
InChIKey
QNEHHQOTNOVOMH-UITAMQMPSA-N
Compound name
(Z)-4-[(3-chloro-4-methoxyphenyl)methylamino]-2-hydroxy-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

285.0404 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.04768 158.6
[M+Na]+ 308.02962 165.5
[M-H]- 284.03312 159.8
[M+NH4]+ 303.07422 173.5
[M+K]+ 324.00356 161.8
[M+H-H2O]+ 268.03766 153.6
[M+HCOO]- 330.03860 174.5
[M+CH3COO]- 344.05425 195.8
[M+Na-2H]- 306.01507 159.3
[M]+ 285.03985 161.1
[M]- 285.04095 161.1
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.