CID 135429859

55457-65-3

Structural Information

Molecular Formula

C₆H₅ClN₄O

SMILES

CC1=NN2C(=C1Cl)N=CNC2=O

InChI

InChI=1S/C6H5ClN4O/c1-3-4(7)5-8-2-9-6(12)11(5)10-3/h2H,1H3,(H,8,9,12)

InChIKey

ODGMVZCTBOALGK-UHFFFAOYSA-N

Compound name

8-chloro-7-methyl-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 0
Patents: 184.01518 Da
Monoisotopic Mass: 0.8
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]+	185.02246	133.0
[M+Na]+	207.00440	147.4
[M-H]-	183.00790	132.1
[M+NH4]+	202.04900	151.1
[M+K]+	222.97834	142.1
[M+H-H2O]+	167.01244	125.8
[M+HCOO]-	229.01338	149.3
[M+CH3COO]-	243.02903	146.8
[M+Na-2H]-	204.98985	140.7
[M]+	184.01463	136.5
[M]-	184.01573	136.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.