CID 102573

N-chloroacetyl-d,l-alanine

Structural Information

Molecular Formula

C₅H₈ClNO₃

SMILES

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

InChI

InChI=1S/C5H8ClNO3/c1-3(5(9)10)7-4(8)2-6/h3H,2H2,1H3,(H,7,8)(H,9,10)

InChIKey

HTAQFYLADZNZHZ-UHFFFAOYSA-N

Compound name

2-[(2-chloroacetyl)amino]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 165.01927 Da
Monoisotopic Mass: 0.2
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]+	166.02655	130.9
[M+Na]+	188.00849	138.0
[M-H]-	164.01199	130.1
[M+NH4]+	183.05309	151.2
[M+K]+	203.98243	136.4
[M+H-H2O]+	148.01653	127.5
[M+HCOO]-	210.01747	148.3
[M+CH3COO]-	224.03312	176.3
[M+Na-2H]-	185.99394	134.1
[M]+	165.01872	131.9
[M]-	165.01982	131.9

Literature stripe

literature stripe

Patent stripe

patents stripe