CID 135459509

6-chloro-2-methyl-4-pyrimidinol

Structural Information

Molecular Formula

C₅H₅ClN₂O

SMILES

CC1=NC(=CC(=O)N1)Cl

InChI

InChI=1S/C5H5ClN2O/c1-3-7-4(6)2-5(9)8-3/h2H,1H3,(H,7,8,9)

InChIKey

QNANRGHPXMUJQC-UHFFFAOYSA-N

Compound name

4-chloro-2-methyl-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 163
Patents: 144.00903 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]+	145.016306	122.3
[M+Na]+	166.998248	133.9
[M-H]-	143.001754	122.6
[M+NH4]+	162.042853	141.8
[M+K]+	182.972188	129.9
[M+H-H2O]+	127.006290	116.9
[M+HCOO]-	189.007231	139.8
[M+CH3COO]-	203.022881	169.3
[M+Na-2H]-	164.983696	130.3
[M]+	144.00848142	123.1
[M]-	144.00957858	123.1

Literature stripe

literature stripe

Patent stripe

patents stripe