CID 473040

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

Structural Information

Molecular Formula
C14H8N2O4S
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)C2=CC3=C(C=C2)NC(=O)S3
InChI
InChI=1S/C14H8N2O4S/c17-13(8-2-1-3-10(6-8)16(19)20)9-4-5-11-12(7-9)21-14(18)15-11/h1-7H,(H,15,18)
InChIKey
SOUYJIICXJIRAA-UHFFFAOYSA-N
Compound name
6-(3-nitrobenzoyl)-3H-1,3-benzothiazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

300.02048 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.02776 162.7
[M+Na]+ 323.00970 171.7
[M-H]- 299.01320 169.1
[M+NH4]+ 318.05430 178.0
[M+K]+ 338.98364 162.3
[M+H-H2O]+ 283.01774 160.2
[M+HCOO]- 345.01868 181.8
[M+CH3COO]- 359.03433 191.1
[M+Na-2H]- 320.99515 167.9
[M]+ 300.01993 163.9
[M]- 300.02103 163.9
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.