CID 912889

4314-19-6

Structural Information

Molecular Formula

C₁₃H₈N₆S

SMILES

C1=CC=C2C(=C1)N=NN2C(=S)N3C4=CC=CC=C4N=N3

InChI

InChI=1S/C13H8N6S/c20-13(18-11-7-3-1-5-9(11)14-16-18)19-12-8-4-2-6-10(12)15-17-19/h1-8H

InChIKey

ZRXHYHZENMJKMG-UHFFFAOYSA-N

Compound name

bis(benzotriazol-1-yl)methanethione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 97
Patents: 280.0531 Da
Monoisotopic Mass: 2.9
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]+	281.06038	158.0
[M+Na]+	303.04232	174.7
[M+NH4]+	298.08692	165.8
[M+K]+	319.01626	169.1
[M-H]-	279.04582	160.1
[M+Na-2H]-	301.02777	166.3
[M]+	280.05255	161.5
[M]-	280.05365	161.5

Literature stripe

literature stripe

Patent stripe

patents stripe