CID 135480525

6-chloropyrido[3,4-d]pyrimidin-4(3h)-one

Structural Information

Molecular Formula

C₇H₄ClN₃O

SMILES

C1=C2C(=CN=C1Cl)N=CNC2=O

InChI

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

InChIKey

BBPUOYYUBFLNML-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 178
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	131.4
[M+Na]+	203.99351	143.7
[M-H]-	179.99701	131.1
[M+NH4]+	199.03811	148.9
[M+K]+	219.96745	138.2
[M+H-H2O]+	164.00155	124.4
[M+HCOO]-	226.00249	146.7
[M+CH3COO]-	240.01814	144.7
[M+Na-2H]-	201.97896	141.6
[M]+	181.00374	132.4
[M]-	181.00484	132.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe