CID 679171

52687-97-5

Structural Information

Molecular Formula

C₆H₆ClN₃O

SMILES

C1=CN=C(N=C1)NC(=O)CCl

InChI

InChI=1S/C6H6ClN3O/c7-4-5(11)10-6-8-2-1-3-9-6/h1-3H,4H2,(H,8,9,10,11)

InChIKey

JHKOSWFVNOWHEU-UHFFFAOYSA-N

Compound name

2-chloro-N-pyrimidin-2-ylacetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 171.01994 Da
Monoisotopic Mass: -0.1
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]+	172.02722	131.3
[M+Na]+	194.00916	144.1
[M+NH4]+	189.05376	139.1
[M+K]+	209.98310	138.0
[M-H]-	170.01266	132.3
[M+Na-2H]-	191.99461	138.8
[M]+	171.01939	133.4
[M]-	171.02049	133.4

Literature stripe

literature stripe

Patent stripe

patents stripe