CID 3054501

71347-40-5

Structural Information

Molecular Formula

C₁₀H₆ClN₅

SMILES

C1=CC(=CC=C1C2=NC3=NN=CN3N=C2)Cl

InChI

InChI=1S/C10H6ClN5/c11-8-3-1-7(2-4-8)9-5-13-16-6-12-15-10(16)14-9/h1-6H

InChIKey

KIMXUUNPCZOISW-UHFFFAOYSA-N

Compound name

7-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 231.03117 Da
Monoisotopic Mass: 1.4
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]+	232.03845	146.6
[M+Na]+	254.02039	159.9
[M-H]-	230.02389	148.2
[M+NH4]+	249.06499	161.3
[M+K]+	269.99433	153.5
[M+H-H2O]+	214.02843	136.1
[M+HCOO]-	276.02937	162.5
[M+CH3COO]-	290.04502	159.2
[M+Na-2H]-	252.00584	155.6
[M]+	231.03062	150.2
[M]-	231.03172	150.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe