CID 11118576

83349-20-6

Structural Information

Molecular Formula

C₁₂H₁₅NO₅

SMILES

C1=CC=C(C=C1)COC(=O)NCC(CC(=O)O)O

InChI

InChI=1S/C12H15NO5/c14-10(6-11(15)16)7-13-12(17)18-8-9-4-2-1-3-5-9/h1-5,10,14H,6-8H2,(H,13,17)(H,15,16)

InChIKey

FHBQZMZFAJJFDA-UHFFFAOYSA-N

Compound name

3-hydroxy-4-(phenylmethoxycarbonylamino)butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 40
Patents: 253.09502 Da
Monoisotopic Mass: 0.3
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	156.3
[M+Na]+	276.084238	160.1
[M-H]-	252.087744	156.6
[M+NH4]+	271.128843	170.9
[M+K]+	292.058178	158.8
[M+H-H2O]+	236.092280	149.4
[M+HCOO]-	298.093221	176.3
[M+CH3COO]-	312.108871	190.3
[M+Na-2H]-	274.069686	158.5
[M]+	253.09447142	156.4
[M]-	253.09556858	156.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe