CID 135741643

84341-13-9

Structural Information

Molecular Formula

C₇H₄ClN₃O

SMILES

C1=CN=C(C2=C1C(=O)NC=N2)Cl

InChI

InChI=1S/C7H4ClN3O/c8-6-5-4(1-2-9-6)7(12)11-3-10-5/h1-3H,(H,10,11,12)

InChIKey

BUERZTTWXDSSIY-UHFFFAOYSA-N

Compound name

8-chloro-3H-pyrido[3,4-d]pyrimidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 42
Patents: 181.00429 Da
Monoisotopic Mass: 0.6
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]+	182.01157	131.8
[M+Na]+	203.99351	148.1
[M+NH4]+	199.03811	140.3
[M+K]+	219.96745	140.9
[M-H]-	179.99701	132.8
[M+Na-2H]-	201.97896	139.8
[M]+	181.00374	134.7
[M]-	181.00484	134.7

Literature stripe

literature stripe

Patent stripe

patents stripe