CID 54689369

Chembl247299

Structural Information

Molecular Formula
C12H13NO4
SMILES
CC1=CC=C(C=C1)CNC(=O)/C=C(/C(=O)O)\O
InChI
InChI=1S/C12H13NO4/c1-8-2-4-9(5-3-8)7-13-11(15)6-10(14)12(16)17/h2-6,14H,7H2,1H3,(H,13,15)(H,16,17)/b10-6-
InChIKey
BLHTUECGVKSCNG-POHAHGRESA-N
Compound name
(Z)-2-hydroxy-4-[(4-methylphenyl)methylamino]-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

235.08446 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.09174 152.1
[M+Na]+ 258.07368 157.4
[M-H]- 234.07718 152.9
[M+NH4]+ 253.11828 167.8
[M+K]+ 274.04762 154.9
[M+H-H2O]+ 218.08172 145.9
[M+HCOO]- 280.08266 172.1
[M+CH3COO]- 294.09831 188.5
[M+Na-2H]- 256.05913 153.6
[M]+ 235.08391 150.5
[M]- 235.08501 150.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.