CID 206167

43029-44-3

Structural Information

Molecular Formula

C₁₅H₁₀N₄S

SMILES

C1=CC=C(C=C1)C2=NN=C3N2N=C(S3)C4=CC=CC=C4

InChI

InChI=1S/C15H10N4S/c1-3-7-11(8-4-1)13-16-17-15-19(13)18-14(20-15)12-9-5-2-6-10-12/h1-10H

InChIKey

KGWKTDZMUQWDEW-UHFFFAOYSA-N

Compound name

3,6-diphenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 0
Patents: 278.06262 Da
Monoisotopic Mass: 3.6
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]+	279.06990	159.9
[M+Na]+	301.05184	173.2
[M-H]-	277.05534	167.5
[M+NH4]+	296.09644	176.1
[M+K]+	317.02578	167.0
[M+H-H2O]+	261.05988	151.3
[M+HCOO]-	323.06082	178.6
[M+CH3COO]-	337.07647	173.0
[M+Na-2H]-	299.03729	163.0
[M]+	278.06207	164.3
[M]-	278.06317	164.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.