CID 11309929

6-chloro-9-methyl-7h-purin-8(9h)-one

Structural Information

Molecular Formula

C₆H₅ClN₄O

SMILES

CN1C2=C(C(=NC=N2)Cl)NC1=O

InChI

InChI=1S/C6H5ClN4O/c1-11-5-3(10-6(11)12)4(7)8-2-9-5/h2H,1H3,(H,10,12)

InChIKey

KJZYRUQLZCSBSC-UHFFFAOYSA-N

Compound name

6-chloro-9-methyl-7H-purin-8-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 36
Patents: 184.01518 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]+	185.02246	133.0
[M+Na]+	207.00440	147.4
[M-H]-	183.00790	132.1
[M+NH4]+	202.04900	151.1
[M+K]+	222.97834	142.1
[M+H-H2O]+	167.01244	125.8
[M+HCOO]-	229.01338	149.3
[M+CH3COO]-	243.02903	146.8
[M+Na-2H]-	204.98985	140.7
[M]+	184.01463	136.5
[M]-	184.01573	136.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe