CID 54677565

Chembl246110

Structural Information

Molecular Formula
C11H11NO4
SMILES
C1=CC=C(C=C1)CNC(=O)/C=C(/C(=O)O)\O
InChI
InChI=1S/C11H11NO4/c13-9(11(15)16)6-10(14)12-7-8-4-2-1-3-5-8/h1-6,13H,7H2,(H,12,14)(H,15,16)/b9-6-
InChIKey
CFGODPRWTIFZAC-TWGQIWQCSA-N
Compound name
(Z)-4-(benzylamino)-2-hydroxy-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

221.0688 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.07608 148.1
[M+Na]+ 244.05802 152.8
[M-H]- 220.06152 148.6
[M+NH4]+ 239.10262 164.0
[M+K]+ 260.03196 150.5
[M+H-H2O]+ 204.06606 141.8
[M+HCOO]- 266.06700 168.4
[M+CH3COO]- 280.08265 184.2
[M+Na-2H]- 242.04347 150.7
[M]+ 221.06825 145.7
[M]- 221.06935 145.7
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.