CID 135880322

310400-36-3

Structural Information

Molecular Formula

C₄H₄ClN₃O

SMILES

C1=NC(=C(C(=O)N1)Cl)N

InChI

InChI=1S/C4H4ClN3O/c5-2-3(6)7-1-8-4(2)9/h1H,(H3,6,7,8,9)

InChIKey

YZNLBMDWBPRCAL-UHFFFAOYSA-N

Compound name

4-amino-5-chloro-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 145.00429 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]+	146.011566	123.3
[M+Na]+	167.993508	134.5
[M-H]-	143.997014	123.2
[M+NH4]+	163.038113	142.1
[M+K]+	183.967448	130.2
[M+H-H2O]+	128.001550	117.7
[M+HCOO]-	190.002491	141.5
[M+CH3COO]-	204.018141	170.5
[M+Na-2H]-	165.978956	131.0
[M]+	145.00374142	122.1
[M]-	145.00483858	122.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.