CID 20234091

103824-43-7

Structural Information

Molecular Formula

C₉H₆ClN₃O

SMILES

C1=CC(=CC=C1C2=NNC(=O)C=N2)Cl

InChI

InChI=1S/C9H6ClN3O/c10-7-3-1-6(2-4-7)9-11-5-8(14)12-13-9/h1-5H,(H,12,14)

InChIKey

UUAVUAILTHWDHX-UHFFFAOYSA-N

Compound name

3-(4-chlorophenyl)-1H-1,2,4-triazin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 207.01994 Da
Monoisotopic Mass: 1.6
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]+	208.02722	139.5
[M+Na]+	230.00916	150.7
[M-H]-	206.01266	141.2
[M+NH4]+	225.05376	154.5
[M+K]+	245.98310	144.7
[M+H-H2O]+	190.01720	131.3
[M+HCOO]-	252.01814	155.6
[M+CH3COO]-	266.03379	152.1
[M+Na-2H]-	227.99461	147.9
[M]+	207.01939	139.8
[M]-	207.02049	139.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe