CID 97743

3588-63-4

Structural Information

Molecular Formula

C₁₃H₁₇NO₄

SMILES

CC(C)C(C(=O)O)NC(=O)OCC1=CC=CC=C1

InChI

InChI=1S/C13H17NO4/c1-9(2)11(12(15)16)14-13(17)18-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,14,17)(H,15,16)

InChIKey

CANZBRDGRHNSGZ-UHFFFAOYSA-N

Compound name

3-methyl-2-(phenylmethoxycarbonylamino)butanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 9
References: 3133
Patents: 251.11575 Da
Monoisotopic Mass: 1.4
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]+	252.12303	157.9
[M+Na]+	274.10497	165.9
[M+NH4]+	269.14957	163.1
[M+K]+	290.07891	162.9
[M-H]-	250.10847	157.3
[M+Na-2H]-	272.09042	161.1
[M]+	251.11520	158.3
[M]-	251.11630	158.3

Literature stripe

literature stripe

Patent stripe

patents stripe