CID 72207462

1234616-35-3

Structural Information

Molecular Formula

C₇H₆ClN₃O

SMILES

CN1C(=O)CC2=C1N=CN=C2Cl

InChI

InChI=1S/C7H6ClN3O/c1-11-5(12)2-4-6(8)9-3-10-7(4)11/h3H,2H2,1H3

InChIKey

JQIYVPLKHMHJLP-UHFFFAOYSA-N

Compound name

4-chloro-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 183.01994 Da
Monoisotopic Mass: 0.5
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]+	184.02722	133.9
[M+Na]+	206.00916	148.2
[M+NH4]+	201.05376	142.3
[M+K]+	221.98310	143.4
[M-H]-	182.01266	134.3
[M+Na-2H]-	203.99461	139.4
[M]+	183.01939	136.2
[M]-	183.02049	136.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe