CID 3054504

Schembl11513360

Structural Information

Molecular Formula

C₁₀H₆ClN₅

SMILES

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

InChI

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

InChIKey

WTRIJWIICIWNJE-UHFFFAOYSA-N

Compound name

7-(2-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]+	232.038446	146.6
[M+Na]+	254.020388	159.9
[M-H]-	230.023894	148.2
[M+NH4]+	249.064993	161.3
[M+K]+	269.994328	153.5
[M+H-H2O]+	214.028430	136.1
[M+HCOO]-	276.029371	162.5
[M+CH3COO]-	290.045021	159.2
[M+Na-2H]-	252.005836	155.6
[M]+	231.03062142	150.2
[M]-	231.03171858	150.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe