CID 481752

Chembl40379

Structural Information

Molecular Formula
C14H9ClN2O2S
SMILES
CC1=NC2=C(S1)C(=O)C=C(C2=O)NC3=CC(=CC=C3)Cl
InChI
InChI=1S/C14H9ClN2O2S/c1-7-16-12-13(19)10(6-11(18)14(12)20-7)17-9-4-2-3-8(15)5-9/h2-6,17H,1H3
InChIKey
BEKAVNNYBHYJQU-UHFFFAOYSA-N
Compound name
5-(3-chloroanilino)-2-methyl-1,3-benzothiazole-4,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

304.00732 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.01460 165.6
[M+Na]+ 326.99654 177.7
[M-H]- 303.00004 173.3
[M+NH4]+ 322.04114 184.0
[M+K]+ 342.97048 171.1
[M+H-H2O]+ 287.00458 159.7
[M+HCOO]- 349.00552 180.0
[M+CH3COO]- 363.02117 178.5
[M+Na-2H]- 324.98199 167.1
[M]+ 304.00677 170.8
[M]- 304.00787 170.8
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.