CID 511620

650635-69-1

Structural Information

Molecular Formula
C16H13NO2S2
SMILES
CC1=CC=C(C=C1)SC2=C(C(=O)C3=C(C2=O)SC(=N3)C)C
InChI
InChI=1S/C16H13NO2S2/c1-8-4-6-11(7-5-8)21-15-9(2)13(18)12-16(14(15)19)20-10(3)17-12/h4-7H,1-3H3
InChIKey
FYIFECUWPXLOCL-UHFFFAOYSA-N
Compound name
2,5-dimethyl-6-(4-methylphenyl)sulfanyl-1,3-benzothiazole-4,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

315.03876 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.04604 168.6
[M+Na]+ 338.02798 180.9
[M-H]- 314.03148 176.0
[M+NH4]+ 333.07258 186.6
[M+K]+ 354.00192 174.4
[M+H-H2O]+ 298.03602 162.9
[M+HCOO]- 360.03696 180.5
[M+CH3COO]- 374.05261 181.0
[M+Na-2H]- 336.01343 166.8
[M]+ 315.03821 174.5
[M]- 315.03931 174.5
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.