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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.99978 136.7
[M+Na]+ 229.98172 153.3
[M-H]- 205.98522 139.6
[M+NH4]+ 225.02632 159.1
[M+K]+ 245.95566 147.4
[M+H-H2O]+ 189.98976 132.9
[M+HCOO]- 251.99070 151.0
[M+CH3COO]- 266.00635 151.6
[M+Na-2H]- 227.96717 140.6
[M]+ 206.99195 142.7
[M]- 206.99305 142.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe