CID 473042

6-(3-bromobenzoyl)-3h-1,3-benzothiazol-2-one

Structural Information

Molecular Formula
C14H8BrNO2S
SMILES
C1=CC(=CC(=C1)Br)C(=O)C2=CC3=C(C=C2)NC(=O)S3
InChI
InChI=1S/C14H8BrNO2S/c15-10-3-1-2-8(6-10)13(17)9-4-5-11-12(7-9)19-14(18)16-11/h1-7H,(H,16,18)
InChIKey
AXVFDVRYPDVISJ-UHFFFAOYSA-N
Compound name
6-(3-bromobenzoyl)-3H-1,3-benzothiazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

332.94592 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.95320 158.0
[M+Na]+ 355.93514 172.9
[M-H]- 331.93864 167.2
[M+NH4]+ 350.97974 177.6
[M+K]+ 371.90908 159.6
[M+H-H2O]+ 315.94318 158.7
[M+HCOO]- 377.94412 174.7
[M+CH3COO]- 391.95977 173.1
[M+Na-2H]- 353.92059 162.8
[M]+ 332.94537 180.0
[M]- 332.94647 180.0
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