CID 5271637

2-benzylisothiazolo[5,4-b]pyridine-3-thione

Structural Information

Molecular Formula
C13H10N2S2
SMILES
C1=CC=C(C=C1)CN2C(=S)C3=C(S2)N=CC=C3
InChI
InChI=1S/C13H10N2S2/c16-13-11-7-4-8-14-12(11)17-15(13)9-10-5-2-1-3-6-10/h1-8H,9H2
InChIKey
YVHANQYRKXNHQW-UHFFFAOYSA-N
Compound name
2-benzyl-[1,2]thiazolo[5,4-b]pyridine-3-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

258.02853 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.03581 151.7
[M+Na]+ 281.01775 165.2
[M-H]- 257.02125 158.0
[M+NH4]+ 276.06235 170.5
[M+K]+ 296.99169 158.0
[M+H-H2O]+ 241.02579 145.5
[M+HCOO]- 303.02673 166.1
[M+CH3COO]- 317.04238 165.2
[M+Na-2H]- 279.00320 155.0
[M]+ 258.02798 156.3
[M]- 258.02908 156.3
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

No patent data available for this compound.