CID 2723942

1152-61-0

Structural Information

Molecular Formula

C₁₂H₁₃NO₆

SMILES

C1=CC=C(C=C1)COC(=O)N[C@@H](CC(=O)O)C(=O)O

InChI

InChI=1S/C12H13NO6/c14-10(15)6-9(11(16)17)13-12(18)19-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,18)(H,14,15)(H,16,17)/t9-/m0/s1

InChIKey

XYXYXSKSTZAEJW-VIFPVBQESA-N

Compound name

(2S)-2-(phenylmethoxycarbonylamino)butanedioic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 18
References: 2174
Patents: 267.07428 Da
Monoisotopic Mass: 0.6
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]+	268.08156	158.3
[M+Na]+	290.06350	165.0
[M+NH4]+	285.10810	161.9
[M+K]+	306.03744	163.6
[M-H]-	266.06700	155.9
[M+Na-2H]-	288.04895	160.1
[M]+	267.07373	157.8
[M]-	267.07483	157.8

Literature stripe

literature stripe

Patent stripe

patents stripe