CID 6413040

7221-63-8

Structural Information

Molecular Formula

C₆H₄N₆

SMILES

C1=C2C(=NNN2)C=C3C1=NN=N3

InChI

InChI=1S/C6H4N6/c1-3-5(9-11-7-3)2-6-4(1)8-12-10-6/h1-2,7,11H

InChIKey

CQHFYDYTMUPITM-UHFFFAOYSA-N

Compound name

5,6-dihydrotriazolo[4,5-f]benzotriazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 28
Patents: 160.04974 Da
Monoisotopic Mass: -0.5
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]+	161.05702	129.5
[M+Na]+	183.03896	143.2
[M-H]-	159.04246	126.4
[M+NH4]+	178.08356	146.7
[M+K]+	199.01290	138.1
[M+H-H2O]+	143.04700	121.0
[M+HCOO]-	205.04794	148.2
[M+CH3COO]-	219.06359	142.4
[M+Na-2H]-	181.02441	139.2
[M]+	160.04919	130.5
[M]-	160.05029	130.5

Literature stripe

literature stripe

Patent stripe

patents stripe