CID 687424

329213-60-7

Structural Information

Molecular Formula

C₈H₅ClN₄O

SMILES

C1=C(N=C2C(=CNN2C1=O)C#N)CCl

InChI

InChI=1S/C8H5ClN4O/c9-2-6-1-7(14)13-8(12-6)5(3-10)4-11-13/h1,4,11H,2H2

InChIKey

YMRXJHMUHLFZJJ-UHFFFAOYSA-N

Compound name

5-(chloromethyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 208.01518 Da
Monoisotopic Mass: 0.0
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]+	209.02246	140.6
[M+Na]+	231.00440	154.6
[M+NH4]+	226.04900	144.7
[M+K]+	246.97834	146.7
[M-H]-	207.00790	133.4
[M+Na-2H]-	228.98985	144.0
[M]+	208.01463	139.9
[M]-	208.01573	139.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe