CID 511626

5-hydroxy-2-methyl-6-(p-tolylsulfanyl)-1,3-benzothiazole-4,7-dione

Structural Information

Molecular Formula
C15H11NO3S2
SMILES
CC1=CC=C(C=C1)SC2=C(C(=O)C3=C(C2=O)SC(=N3)C)O
InChI
InChI=1S/C15H11NO3S2/c1-7-3-5-9(6-4-7)21-15-12(18)11(17)10-14(13(15)19)20-8(2)16-10/h3-6,18H,1-2H3
InChIKey
PIMMNVMLDZJRTM-UHFFFAOYSA-N
Compound name
5-hydroxy-2-methyl-6-(4-methylphenyl)sulfanyl-1,3-benzothiazole-4,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

317.01804 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.02532 167.8
[M+Na]+ 340.00726 179.7
[M-H]- 316.01076 173.9
[M+NH4]+ 335.05186 184.8
[M+K]+ 355.98120 173.1
[M+H-H2O]+ 300.01530 162.5
[M+HCOO]- 362.01624 178.8
[M+CH3COO]- 376.03189 179.7
[M+Na-2H]- 337.99271 166.5
[M]+ 317.01749 173.1
[M]- 317.01859 173.1
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.