CID 692277

6957-85-3

Structural Information

Molecular Formula

C₈H₅N₃S₂

SMILES

C1=CC=C2C(=C1)N3C(=S)NN=C3S2

InChI

InChI=1S/C8H5N3S2/c12-7-9-10-8-11(7)5-3-1-2-4-6(5)13-8/h1-4H,(H,9,12)

InChIKey

QTXZICUYCJDYLP-UHFFFAOYSA-N

Compound name

2H-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 3
Patents: 206.9925 Da
Monoisotopic Mass: 2.1
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]+	207.99978	138.3
[M+Na]+	229.98172	152.8
[M+NH4]+	225.02632	148.2
[M+K]+	245.95566	145.2
[M-H]-	205.98522	140.1
[M+Na-2H]-	227.96717	143.6
[M]+	206.99195	141.9
[M]-	206.99305	141.9

Literature stripe

literature stripe

Patent stripe

patents stripe