CID 75313

2304-94-1

Structural Information

Molecular Formula

C₁₁H₁₃NO₄

SMILES

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

InChI

InChI=1S/C11H13NO4/c13-10(14)6-7-12-11(15)16-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,15)(H,13,14)

InChIKey

GEVGRLPYQJTKKS-UHFFFAOYSA-N

Compound name

3-(phenylmethoxycarbonylamino)propanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 1465
Patents: 223.08446 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]+	224.091736	148.5
[M+Na]+	246.073678	153.7
[M-H]-	222.077184	150.4
[M+NH4]+	241.118283	165.3
[M+K]+	262.047618	152.2
[M+H-H2O]+	206.081720	141.8
[M+HCOO]-	268.082661	171.2
[M+CH3COO]-	282.098311	186.5
[M+Na-2H]-	244.059126	152.9
[M]+	223.08391142	149.4
[M]-	223.08500858	149.4

Literature stripe

literature stripe

Patent stripe

patents stripe