CID 481754

Chembl40469

Structural Information

Molecular Formula
C16H14N2O2S
SMILES
CC1=C(C=C(C=C1)NC2=CC(=O)C3=C(C2=O)N=C(S3)C)C
InChI
InChI=1S/C16H14N2O2S/c1-8-4-5-11(6-9(8)2)18-12-7-13(19)16-14(15(12)20)17-10(3)21-16/h4-7,18H,1-3H3
InChIKey
CLPCTTQDRUGCQA-UHFFFAOYSA-N
Compound name
5-(3,4-dimethylanilino)-2-methyl-1,3-benzothiazole-4,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

298.0776 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.08488 167.0
[M+Na]+ 321.06682 178.3
[M-H]- 297.07032 174.7
[M+NH4]+ 316.11142 185.0
[M+K]+ 337.04076 172.7
[M+H-H2O]+ 281.07486 160.3
[M+HCOO]- 343.07580 185.3
[M+CH3COO]- 357.09145 179.7
[M+Na-2H]- 319.05227 167.3
[M]+ 298.07705 171.2
[M]- 298.07815 171.2
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.