CID 473044

2(3h)-benzothiazolone, 6-(3-methylbenzoyl)-

Structural Information

Molecular Formula
C15H11NO2S
SMILES
CC1=CC(=CC=C1)C(=O)C2=CC3=C(C=C2)NC(=O)S3
InChI
InChI=1S/C15H11NO2S/c1-9-3-2-4-10(7-9)14(17)11-5-6-12-13(8-11)19-15(18)16-12/h2-8H,1H3,(H,16,18)
InChIKey
PONPNOINMMBWOZ-UHFFFAOYSA-N
Compound name
6-(3-methylbenzoyl)-3H-1,3-benzothiazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

269.05106 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.05834 158.1
[M+Na]+ 292.04028 169.7
[M-H]- 268.04378 164.7
[M+NH4]+ 287.08488 176.4
[M+K]+ 308.01422 163.6
[M+H-H2O]+ 252.04832 151.8
[M+HCOO]- 314.04926 176.3
[M+CH3COO]- 328.06491 171.2
[M+Na-2H]- 290.02573 160.6
[M]+ 269.05051 161.9
[M]- 269.05161 161.9
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

patents stripe