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: 8
References: 765
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]+	252.123026	158.3
[M+Na]+	274.104968	162.0
[M-H]-	250.108474	159.9
[M+NH4]+	269.149573	173.8
[M+K]+	290.078908	161.3
[M+H-H2O]+	234.113010	151.4
[M+HCOO]-	296.113951	178.3
[M+CH3COO]-	310.129601	194.4
[M+Na-2H]-	272.090416	159.1
[M]+	251.11520142	158.6
[M]-	251.11629858	158.6

Literature stripe

literature stripe

Patent stripe

patents stripe