CID 54689378

Chembl247313

Structural Information

Molecular Formula
C12H13NO4
SMILES
C[C@@H](C1=CC=CC=C1)NC(=O)/C=C(/C(=O)O)\O
InChI
InChI=1S/C12H13NO4/c1-8(9-5-3-2-4-6-9)13-11(15)7-10(14)12(16)17/h2-8,14H,1H3,(H,13,15)(H,16,17)/b10-7-/t8-/m0/s1
InChIKey
JZMKIAHZEUVBOX-LRUQUBRESA-N
Compound name
(Z)-2-hydroxy-4-oxo-4-[[(1S)-1-phenylethyl]amino]but-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
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 152.8
[M+Na]+ 258.07368 156.8
[M-H]- 234.07718 153.2
[M+NH4]+ 253.11828 168.1
[M+K]+ 274.04762 154.8
[M+H-H2O]+ 218.08172 146.4
[M+HCOO]- 280.08266 171.8
[M+CH3COO]- 294.09831 188.2
[M+Na-2H]- 256.05913 153.7
[M]+ 235.08391 150.1
[M]- 235.08501 150.1
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.