CID 22824012

134807-65-1

Structural Information

Molecular Formula
C12H15NO5
SMILES
COC[C@@H](C(=O)O)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C12H15NO5/c1-17-8-10(11(14)15)13-12(16)18-7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,13,16)(H,14,15)/t10-/m0/s1
InChIKey
LQHGCFKPNOTYIQ-JTQLQIEISA-N
Compound name
(2S)-3-methoxy-2-(phenylmethoxycarbonylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

72
Patents

253.09502 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.10230 155.9
[M+Na]+ 276.08424 160.2
[M-H]- 252.08774 157.6
[M+NH4]+ 271.12884 171.3
[M+K]+ 292.05818 159.8
[M+H-H2O]+ 236.09228 148.9
[M+HCOO]- 298.09322 177.5
[M+CH3COO]- 312.10887 192.6
[M+Na-2H]- 274.06969 158.7
[M]+ 253.09447 158.0
[M]- 253.09557 158.0
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

patents stripe