CID 132327718

2126161-30-4

Structural Information

Molecular Formula

C₆H₅ClN₄O

SMILES

C1=CN2C(=NN=C2C(=O)N1)CCl

InChI

InChI=1S/C6H5ClN4O/c7-3-4-9-10-5-6(12)8-1-2-11(4)5/h1-2H,3H2,(H,8,12)

InChIKey

TVCGYXGCCGQDON-UHFFFAOYSA-N

Compound name

3-(chloromethyl)-7H-[1,2,4]triazolo[4,3-a]pyrazin-8-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 184.01518 Da
Monoisotopic Mass: -0.7
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]+	185.022456	132.5
[M+Na]+	207.004398	146.0
[M-H]-	183.007904	131.2
[M+NH4]+	202.049003	150.3
[M+K]+	222.978338	140.7
[M+H-H2O]+	167.012440	124.9
[M+HCOO]-	229.013381	148.8
[M+CH3COO]-	243.029031	146.0
[M+Na-2H]-	204.989846	141.0
[M]+	184.01463142	135.6
[M]-	184.01572858	135.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.