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]+	182.011566	131.4
[M+Na]+	203.993508	143.7
[M-H]-	179.997014	131.1
[M+NH4]+	199.038113	148.9
[M+K]+	219.967448	138.2
[M+H-H2O]+	164.001550	124.4
[M+HCOO]-	226.002491	146.7
[M+CH3COO]-	240.018141	144.7
[M+Na-2H]-	201.978956	141.6
[M]+	181.00374142	132.4
[M]-	181.00483858	132.4

Literature stripe

literature stripe

Patent stripe

patents stripe