CID 135471299

1003-34-5

Structural Information

Molecular Formula

C₂H₂ClN₃O

SMILES

C1(=O)NC(=NN1)Cl

InChI

InChI=1S/C2H2ClN3O/c3-1-4-2(7)6-5-1/h(H2,4,5,6,7)

InChIKey

QTCHAFLCTXFFIZ-UHFFFAOYSA-N

Compound name

3-chloro-1,4-dihydro-1,2,4-triazol-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 118.98864 Da
Monoisotopic Mass: 0.3
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]+	119.99592	116.8
[M+Na]+	141.97786	128.0
[M-H]-	117.98136	114.1
[M+NH4]+	137.02246	136.5
[M+K]+	157.95180	124.1
[M+H-H2O]+	101.98590	110.7
[M+HCOO]-	163.98684	132.9
[M+CH3COO]-	178.00249	159.6
[M+Na-2H]-	139.96331	123.7
[M]+	118.98809	115.1
[M]-	118.98919	115.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe