CID 101112

N-(chloroacetyl)-dl-valine

Structural Information

Molecular Formula

C₇H₁₂ClNO₃

SMILES

CC(C)C(C(=O)O)NC(=O)CCl

InChI

InChI=1S/C7H12ClNO3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3H2,1-2H3,(H,9,10)(H,11,12)

InChIKey

LJRISAYPKJORFZ-UHFFFAOYSA-N

Compound name

2-[(2-chloroacetyl)amino]-3-methylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 42
Patents: 193.05057 Da
Monoisotopic Mass: 1.1
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]+	194.05785	140.1
[M+Na]+	216.03979	146.1
[M-H]-	192.04329	139.1
[M+NH4]+	211.08439	159.2
[M+K]+	232.01373	144.5
[M+H-H2O]+	176.04783	136.4
[M+HCOO]-	238.04877	155.9
[M+CH3COO]-	252.06442	183.3
[M+Na-2H]-	214.02524	141.0
[M]+	193.05002	141.2
[M]-	193.05112	141.2

Literature stripe

literature stripe

Patent stripe

patents stripe