CID 513115

4-acetyl-2-phenacyl-pyrido[2,1-b][1,3]benzothiazol-1-one

Structural Information

Molecular Formula
C21H15NO3S
SMILES
CC(=O)C1=C2N(C3=CC=CC=C3S2)C(=O)C(=C1)CC(=O)C4=CC=CC=C4
InChI
InChI=1S/C21H15NO3S/c1-13(23)16-11-15(12-18(24)14-7-3-2-4-8-14)20(25)22-17-9-5-6-10-19(17)26-21(16)22/h2-11H,12H2,1H3
InChIKey
AHOBYXVKQFDNHG-UHFFFAOYSA-N
Compound name
4-acetyl-2-phenacylpyrido[2,1-b][1,3]benzothiazol-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.07727 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.08455 184.2
[M+Na]+ 384.06649 195.0
[M-H]- 360.06999 192.5
[M+NH4]+ 379.11109 199.9
[M+K]+ 400.04043 188.9
[M+H-H2O]+ 344.07453 176.6
[M+HCOO]- 406.07547 200.7
[M+CH3COO]- 420.09112 195.7
[M+Na-2H]- 382.05194 185.5
[M]+ 361.07672 190.9
[M]- 361.07782 190.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.