CID 13465974

99898-84-7

Structural Information

Molecular Formula

C₆H₄ClN₃O

SMILES

C1=CNN2C1=NC(=CC2=O)Cl

InChI

InChI=1S/C6H4ClN3O/c7-4-3-6(11)10-5(9-4)1-2-8-10/h1-3,8H

InChIKey

IYNABQNUIXYONK-UHFFFAOYSA-N

Compound name

5-chloro-1H-pyrazolo[1,5-a]pyrimidin-7-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 169.00429 Da
Monoisotopic Mass: 0.5
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]+	170.01157	127.8
[M+Na]+	191.99351	141.3
[M-H]-	167.99701	128.0
[M+NH4]+	187.03811	147.7
[M+K]+	207.96745	136.2
[M+H-H2O]+	152.00155	121.2
[M+HCOO]-	214.00249	145.6
[M+CH3COO]-	228.01814	142.1
[M+Na-2H]-	189.97896	136.5
[M]+	169.00374	130.5
[M]-	169.00484	130.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe