CID 135483812

5clph3ohtriazol

Structural Information

Molecular Formula

C₈H₆ClN₃O

SMILES

C1=CC=C(C(=C1)C2=NNC(=O)N2)Cl

InChI

InChI=1S/C8H6ClN3O/c9-6-4-2-1-3-5(6)7-10-8(13)12-11-7/h1-4H,(H2,10,11,12,13)

InChIKey

NPTJCUBAMHRVCK-UHFFFAOYSA-N

Compound name

3-(2-chlorophenyl)-1,4-dihydro-1,2,4-triazol-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 195.01994 Da
Monoisotopic Mass: 1.5
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]+	196.02722	137.2
[M+Na]+	218.00916	148.3
[M-H]-	194.01266	137.8
[M+NH4]+	213.05376	153.8
[M+K]+	233.98310	142.0
[M+H-H2O]+	178.01720	129.6
[M+HCOO]-	240.01814	152.9
[M+CH3COO]-	254.03379	149.8
[M+Na-2H]-	215.99461	142.7
[M]+	195.01939	136.0
[M]-	195.02049	136.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe