CID 135524389

6-(chloromethyl)-2-cyclopropylpyrimidin-4-ol

Structural Information

Molecular Formula

C₈H₉ClN₂O

SMILES

C1CC1C2=NC(=CC(=O)N2)CCl

InChI

InChI=1S/C8H9ClN2O/c9-4-6-3-7(12)11-8(10-6)5-1-2-5/h3,5H,1-2,4H2,(H,10,11,12)

InChIKey

QAQUTJMSBGEFAX-UHFFFAOYSA-N

Compound name

4-(chloromethyl)-2-cyclopropyl-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 22
Patents: 184.04034 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]+	185.047616	138.8
[M+Na]+	207.029558	150.6
[M-H]-	183.033064	142.4
[M+NH4]+	202.074163	151.6
[M+K]+	223.003498	144.6
[M+H-H2O]+	167.037600	131.7
[M+HCOO]-	229.038541	155.9
[M+CH3COO]-	243.054191	180.4
[M+Na-2H]-	205.015006	145.0
[M]+	184.03979142	141.5
[M]-	184.04088858	141.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe