CID 354497

Nsc606455

Structural Information

Molecular Formula
C12H8N2O2S2
SMILES
C1=CC=C2C(=C1)N=C(S2)S(=O)(=O)C3=CC=CC=N3
InChI
InChI=1S/C12H8N2O2S2/c15-18(16,11-7-3-4-8-13-11)12-14-9-5-1-2-6-10(9)17-12/h1-8H
InChIKey
TWBWWNJLDPWLDF-UHFFFAOYSA-N
Compound name
2-pyridin-2-ylsulfonyl-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.00272 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.01000 158.7
[M+Na]+ 298.99194 171.6
[M-H]- 274.99544 165.0
[M+NH4]+ 294.03654 176.1
[M+K]+ 314.96588 165.7
[M+H-H2O]+ 258.99998 152.6
[M+HCOO]- 321.00092 172.5
[M+CH3COO]- 335.01657 171.7
[M+Na-2H]- 296.97739 164.1
[M]+ 276.00217 164.0
[M]- 276.00327 164.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.