CID 101186

Dtxsid101347319

Structural Information

Molecular Formula
C11H13NO4
SMILES
C1=CC=C(C=C1)COC(=O)C[C@@H](C(=O)O)N
InChI
InChI=1S/C11H13NO4/c12-9(11(14)15)6-10(13)16-7-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,14,15)/t9-/m0/s1
InChIKey
VGALFAWDSNRXJK-VIFPVBQESA-N
Compound name
(2S)-2-amino-4-oxo-4-phenylmethoxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

21
References

2221
Patents

223.08446 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.09174 149.2
[M+Na]+ 246.07368 154.0
[M-H]- 222.07718 150.6
[M+NH4]+ 241.11828 165.6
[M+K]+ 262.04762 152.8
[M+H-H2O]+ 206.08172 142.6
[M+HCOO]- 268.08266 170.3
[M+CH3COO]- 282.09831 187.5
[M+Na-2H]- 244.05913 151.3
[M]+ 223.08391 148.5
[M]- 223.08501 148.5
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

patents stripe