CID 481746

Chembl38694

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
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

patents stripe