CID 481741

6-(4-chloroanilino)-1,3-benzothiazole-4,7-dione

Structural Information

Molecular Formula
C13H7ClN2O2S
SMILES
C1=CC(=CC=C1NC2=CC(=O)C3=C(C2=O)SC=N3)Cl
InChI
InChI=1S/C13H7ClN2O2S/c14-7-1-3-8(4-2-7)16-9-5-10(17)11-13(12(9)18)19-6-15-11/h1-6,16H
InChIKey
GSLXUSPMZPNUBT-UHFFFAOYSA-N
Compound name
6-(4-chloroanilino)-1,3-benzothiazole-4,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

289.99167 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.99895 160.9
[M+Na]+ 312.98089 172.7
[M-H]- 288.98439 168.4
[M+NH4]+ 308.02549 179.6
[M+K]+ 328.95483 166.2
[M+H-H2O]+ 272.98893 155.0
[M+HCOO]- 334.98987 175.7
[M+CH3COO]- 349.00552 173.9
[M+Na-2H]- 310.96634 163.5
[M]+ 289.99112 165.3
[M]- 289.99222 165.3
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.