CID 473054

6-benzoyl-3-benzyl-1,3-benzothiazol-2-one

Structural Information

Molecular Formula
C21H15NO2S
SMILES
C1=CC=C(C=C1)CN2C3=C(C=C(C=C3)C(=O)C4=CC=CC=C4)SC2=O
InChI
InChI=1S/C21H15NO2S/c23-20(16-9-5-2-6-10-16)17-11-12-18-19(13-17)25-21(24)22(18)14-15-7-3-1-4-8-15/h1-13H,14H2
InChIKey
QTSYIFXFQDHQJW-UHFFFAOYSA-N
Compound name
6-benzoyl-3-benzyl-1,3-benzothiazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

345.08234 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.08962 180.9
[M+Na]+ 368.07156 191.6
[M-H]- 344.07506 191.4
[M+NH4]+ 363.11616 196.0
[M+K]+ 384.04550 184.6
[M+H-H2O]+ 328.07960 172.4
[M+HCOO]- 390.08054 199.8
[M+CH3COO]- 404.09619 192.8
[M+Na-2H]- 366.05701 182.8
[M]+ 345.08179 185.6
[M]- 345.08289 185.6
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.