CID 473046

2(3h)-benzothiazolone, 6-benzoyl-3-methyl-

Structural Information

Molecular Formula
C15H11NO2S
SMILES
CN1C2=C(C=C(C=C2)C(=O)C3=CC=CC=C3)SC1=O
InChI
InChI=1S/C15H11NO2S/c1-16-12-8-7-11(9-13(12)19-15(16)18)14(17)10-5-3-2-4-6-10/h2-9H,1H3
InChIKey
OYSOFVGLZRUOHB-UHFFFAOYSA-N
Compound name
6-benzoyl-3-methyl-1,3-benzothiazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

269.05106 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.05834 158.1
[M+Na]+ 292.04028 170.2
[M-H]- 268.04378 166.1
[M+NH4]+ 287.08488 177.1
[M+K]+ 308.01422 165.0
[M+H-H2O]+ 252.04832 151.5
[M+HCOO]- 314.04926 177.8
[M+CH3COO]- 328.06491 171.9
[M+Na-2H]- 290.02573 160.9
[M]+ 269.05051 163.7
[M]- 269.05161 163.7
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