CID 433619

3-methyl-2-(phenylformamido)pentanoic acid

Structural Information

Molecular Formula

C₁₃H₁₇NO₃

SMILES

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

InChI

InChI=1S/C13H17NO3/c1-3-9(2)11(13(16)17)14-12(15)10-7-5-4-6-8-10/h4-9,11H,3H2,1-2H3,(H,14,15)(H,16,17)

InChIKey

KCQBCDKSKWGCEK-UHFFFAOYSA-N

Compound name

2-benzamido-3-methylpentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 33
Patents: 235.12085 Da
Monoisotopic Mass: 1.8
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]+	236.12813	155.0
[M+Na]+	258.11007	163.6
[M+NH4]+	253.15467	160.9
[M+K]+	274.08401	160.0
[M-H]-	234.11357	155.1
[M+Na-2H]-	256.09552	158.7
[M]+	235.12030	155.8
[M]-	235.12140	155.8

Literature stripe

literature stripe

Patent stripe

patents stripe