CID 481753

Chembl289574

Structural Information

Molecular Formula
C14H9BrN2O2S
SMILES
CC1=NC2=C(S1)C(=O)C=C(C2=O)NC3=CC(=CC=C3)Br
InChI
InChI=1S/C14H9BrN2O2S/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
SKMTYRUYDHIDHG-UHFFFAOYSA-N
Compound name
5-(3-bromoanilino)-2-methyl-1,3-benzothiazole-4,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

347.95682 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.96410 161.8
[M+Na]+ 370.94604 176.1
[M-H]- 346.94954 171.9
[M+NH4]+ 365.99064 181.4
[M+K]+ 386.91998 163.0
[M+H-H2O]+ 330.95408 161.6
[M+HCOO]- 392.95502 178.9
[M+CH3COO]- 406.97067 176.6
[M+Na-2H]- 368.93149 165.7
[M]+ 347.95627 183.4
[M]- 347.95737 183.4
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.