CID 3008313

2-(8-quinolylmethylsulfonyl)-1,3-benzothiazole

Structural Information

Molecular Formula
C17H12N2O2S2
SMILES
C1=CC=C2C(=C1)N=C(S2)S(=O)(=O)CC3=CC=CC4=C3N=CC=C4
InChI
InChI=1S/C17H12N2O2S2/c20-23(21,17-19-14-8-1-2-9-15(14)22-17)11-13-6-3-5-12-7-4-10-18-16(12)13/h1-10H,11H2
InChIKey
RDINZTJVDXUFMP-UHFFFAOYSA-N
Compound name
2-(quinolin-8-ylmethylsulfonyl)-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

340.03403 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.04131 176.3
[M+Na]+ 363.02325 189.1
[M-H]- 339.02675 183.1
[M+NH4]+ 358.06785 192.1
[M+K]+ 378.99719 182.0
[M+H-H2O]+ 323.03129 169.8
[M+HCOO]- 385.03223 188.4
[M+CH3COO]- 399.04788 188.0
[M+Na-2H]- 361.00870 182.3
[M]+ 340.03348 182.6
[M]- 340.03458 182.6
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.