CID 135445478

4765-77-9

Structural Information

Molecular Formula

C₄H₃ClN₂O

SMILES

C1=C(N=CNC1=O)Cl

InChI

InChI=1S/C4H3ClN2O/c5-3-1-4(8)7-2-6-3/h1-2H,(H,6,7,8)

InChIKey

AXFABVAPHSWFMD-UHFFFAOYSA-N

Compound name

4-chloro-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 336
Patents: 129.9934 Da
Monoisotopic Mass: 0.1
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]+	131.00068	118.7
[M+Na]+	152.98262	133.4
[M+NH4]+	148.02722	127.1
[M+K]+	168.95656	127.1
[M-H]-	128.98612	119.3
[M+Na-2H]-	150.96807	126.6
[M]+	129.99285	121.2
[M]-	129.99395	121.2

Literature stripe

literature stripe

Patent stripe

patents stripe