CID 12095870

346599-63-1

Structural Information

Molecular Formula

C₆H₄ClN₃O

SMILES

C1C2=C(NC1=O)N=CN=C2Cl

InChI

InChI=1S/C6H4ClN3O/c7-5-3-1-4(11)10-6(3)9-2-8-5/h2H,1H2,(H,8,9,10,11)

InChIKey

PKKYYNMRPXEIFE-UHFFFAOYSA-N

Compound name

4-chloro-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 154
Patents: 169.00429 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]+	170.01157	129.8
[M+Na]+	191.99351	143.4
[M+NH4]+	187.03811	138.0
[M+K]+	207.96745	139.0
[M-H]-	167.99701	129.6
[M+Na-2H]-	189.97896	135.2
[M]+	169.00374	131.8
[M]-	169.00484	131.8

Literature stripe

literature stripe

Patent stripe

patents stripe