CID 511627

5-hydroxy-2-methyl-6-phenylsulfanyl-1,3-benzothiazole-4,7-dione

Structural Information

Molecular Formula
C14H9NO3S2
SMILES
CC1=NC2=C(S1)C(=O)C(=C(C2=O)O)SC3=CC=CC=C3
InChI
InChI=1S/C14H9NO3S2/c1-7-15-9-10(16)11(17)14(12(18)13(9)19-7)20-8-5-3-2-4-6-8/h2-6,17H,1H3
InChIKey
YBOFRNOMFYLXJJ-UHFFFAOYSA-N
Compound name
5-hydroxy-2-methyl-6-phenylsulfanyl-1,3-benzothiazole-4,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

303.00238 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.00966 163.8
[M+Na]+ 325.99160 175.5
[M-H]- 301.99510 169.8
[M+NH4]+ 321.03620 181.1
[M+K]+ 341.96554 169.0
[M+H-H2O]+ 285.99964 158.5
[M+HCOO]- 348.00058 175.2
[M+CH3COO]- 362.01623 175.9
[M+Na-2H]- 323.97705 163.6
[M]+ 303.00183 168.3
[M]- 303.00293 168.3
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.