CID 15758

5-chlorouracil

Structural Information

Molecular Formula

C₄H₃ClN₂O₂

SMILES

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

InChI

InChI=1S/C4H3ClN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)

InChIKey

ZFTBZKVVGZNMJR-UHFFFAOYSA-N

Compound name

5-chloro-1H-pyrimidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 73
References: 25855
Patents: 145.98831 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]+	146.995586	120.7
[M+Na]+	168.977528	132.5
[M-H]-	144.981034	119.8
[M+NH4]+	164.022133	139.3
[M+K]+	184.951468	127.6
[M+H-H2O]+	128.985570	115.6
[M+HCOO]-	190.986511	137.4
[M+CH3COO]-	205.002161	165.0
[M+Na-2H]-	166.962976	128.7
[M]+	145.98776142	120.0
[M]-	145.98885858	120.0

Literature stripe

literature stripe

Patent stripe

patents stripe