CID 69523869

874-20-4

Structural Information

Molecular Formula

C₅H₆ClN₃O

SMILES

CN1C(=O)C=C(N=C1N)Cl

InChI

InChI=1S/C5H6ClN3O/c1-9-4(10)2-3(6)8-5(9)7/h2H,1H3,(H2,7,8)

InChIKey

QMMJHXCWJBYQNP-UHFFFAOYSA-N

Compound name

2-amino-6-chloro-3-methylpyrimidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 159.01994 Da
Monoisotopic Mass: -0.3
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]+	160.027216	127.3
[M+Na]+	182.009158	139.4
[M-H]-	158.012664	128.8
[M+NH4]+	177.053763	146.6
[M+K]+	197.983098	135.7
[M+H-H2O]+	142.017200	121.5
[M+HCOO]-	204.018141	146.6
[M+CH3COO]-	218.033791	177.3
[M+Na-2H]-	179.994606	134.2
[M]+	159.01939142	128.7
[M]-	159.02048858	128.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe