CID 473063

3-acetyl-6-(3-fluorobenzoyl)-1,3-benzothiazol-2-one

Structural Information

Molecular Formula
C16H10FNO3S
SMILES
CC(=O)N1C2=C(C=C(C=C2)C(=O)C3=CC(=CC=C3)F)SC1=O
InChI
InChI=1S/C16H10FNO3S/c1-9(19)18-13-6-5-11(8-14(13)22-16(18)21)15(20)10-3-2-4-12(17)7-10/h2-8H,1H3
InChIKey
OOPWANIOFBHOCV-UHFFFAOYSA-N
Compound name
3-acetyl-6-(3-fluorobenzoyl)-1,3-benzothiazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

315.03653 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.04381 167.7
[M+Na]+ 338.02575 179.8
[M-H]- 314.02925 174.5
[M+NH4]+ 333.07035 184.7
[M+K]+ 353.99969 174.5
[M+H-H2O]+ 298.03379 160.1
[M+HCOO]- 360.03473 185.2
[M+CH3COO]- 374.05038 203.8
[M+Na-2H]- 336.01120 167.9
[M]+ 315.03598 173.1
[M]- 315.03708 173.1
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.