CID 54689362

Chembl247300

Structural Information

Molecular Formula
C12H13NO5
SMILES
COC1=CC=CC=C1CNC(=O)/C=C(/C(=O)O)\O
InChI
InChI=1S/C12H13NO5/c1-18-10-5-3-2-4-8(10)7-13-11(15)6-9(14)12(16)17/h2-6,14H,7H2,1H3,(H,13,15)(H,16,17)/b9-6-
InChIKey
ZQEVCYLZOIGRRM-TWGQIWQCSA-N
Compound name
(Z)-2-hydroxy-4-[(2-methoxyphenyl)methylamino]-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

251.07938 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.08666 154.6
[M+Na]+ 274.06860 159.7
[M-H]- 250.07210 155.3
[M+NH4]+ 269.11320 169.5
[M+K]+ 290.04254 157.8
[M+H-H2O]+ 234.07664 148.1
[M+HCOO]- 296.07758 174.8
[M+CH3COO]- 310.09323 190.7
[M+Na-2H]- 272.05405 156.1
[M]+ 251.07883 154.4
[M]- 251.07993 154.4
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.