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

2
Annotation Hits: 0
References: 121
Patents: 253.09502 Da
Monoisotopic Mass: 0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	254.102296	155.9
[M+Na]+	276.084238	160.2
[M-H]-	252.087744	157.6
[M+NH4]+	271.128843	171.3
[M+K]+	292.058178	159.8
[M+H-H2O]+	236.092280	148.9
[M+HCOO]-	298.093221	177.5
[M+CH3COO]-	312.108871	192.6
[M+Na-2H]-	274.069686	158.7
[M]+	253.09447142	158.0
[M]-	253.09556858	158.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe