CID 236125

5-(chloromethyl)uracil

Structural Information

Molecular Formula

C₅H₅ClN₂O₂

SMILES

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

InChI

InChI=1S/C5H5ClN2O2/c6-1-3-2-7-5(10)8-4(3)9/h2H,1H2,(H2,7,8,9,10)

InChIKey

UCDUBKRXOPMNGH-UHFFFAOYSA-N

Compound name

5-(chloromethyl)-1H-pyrimidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 152
Patents: 160.00395 Da
Monoisotopic Mass: -1.2
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]+	161.011226	125.3
[M+Na]+	182.993168	136.6
[M-H]-	158.996674	124.2
[M+NH4]+	178.037773	143.3
[M+K]+	198.967108	131.5
[M+H-H2O]+	143.001210	120.0
[M+HCOO]-	205.002151	141.6
[M+CH3COO]-	219.017801	168.1
[M+Na-2H]-	180.978616	132.7
[M]+	160.00340142	125.0
[M]-	160.00449858	125.0

Literature stripe

literature stripe

Patent stripe

patents stripe