CID 513114

Ethyl 1-oxo-2-phenacyl-pyrido[2,1-b][1,3]benzothiazole-4-carboxylate

Structural Information

Molecular Formula
C22H17NO4S
SMILES
CCOC(=O)C1=C2N(C3=CC=CC=C3S2)C(=O)C(=C1)CC(=O)C4=CC=CC=C4
InChI
InChI=1S/C22H17NO4S/c1-2-27-22(26)16-12-15(13-18(24)14-8-4-3-5-9-14)20(25)23-17-10-6-7-11-19(17)28-21(16)23/h3-12H,2,13H2,1H3
InChIKey
KDAGXHMAQOUSCR-UHFFFAOYSA-N
Compound name
ethyl 1-oxo-2-phenacylpyrido[2,1-b][1,3]benzothiazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

391.08783 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.09511 192.1
[M+Na]+ 414.07705 202.2
[M-H]- 390.08055 200.2
[M+NH4]+ 409.12165 206.5
[M+K]+ 430.05099 196.6
[M+H-H2O]+ 374.08509 184.2
[M+HCOO]- 436.08603 208.4
[M+CH3COO]- 450.10168 203.0
[M+Na-2H]- 412.06250 193.2
[M]+ 391.08728 200.4
[M]- 391.08838 200.4
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.