CID 135674623

94171-03-6

Structural Information

Molecular Formula

C₅H₅ClN₂O

SMILES

C1=C(N=CNC1=O)CCl

InChI

InChI=1S/C5H5ClN2O/c6-2-4-1-5(9)8-3-7-4/h1,3H,2H2,(H,7,8,9)

InChIKey

OPIOOXDZVDOAAZ-UHFFFAOYSA-N

Compound name

4-(chloromethyl)-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 144.00903 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]+	145.016306	122.5
[M+Na]+	166.998248	133.1
[M-H]-	143.001754	122.4
[M+NH4]+	162.042853	141.6
[M+K]+	182.972188	129.1
[M+H-H2O]+	127.006290	116.8
[M+HCOO]-	189.007231	140.0
[M+CH3COO]-	203.022881	168.2
[M+Na-2H]-	164.983696	131.3
[M]+	144.00848142	123.0
[M]-	144.00957858	123.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe