CID 513116

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

Structural Information

Molecular Formula
C20H12N2O2S
SMILES
C1=CC=C(C=C1)C(=O)CC2=CC(=C3N(C2=O)C4=CC=CC=C4S3)C#N
InChI
InChI=1S/C20H12N2O2S/c21-12-15-10-14(11-17(23)13-6-2-1-3-7-13)19(24)22-16-8-4-5-9-18(16)25-20(15)22/h1-10H,11H2
InChIKey
OJWOEJOIJSNAPU-UHFFFAOYSA-N
Compound name
1-oxo-2-phenacylpyrido[2,1-b][1,3]benzothiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.06195 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.06923 191.7
[M+Na]+ 367.05117 206.1
[M-H]- 343.05467 198.2
[M+NH4]+ 362.09577 206.4
[M+K]+ 383.02511 196.0
[M+H-H2O]+ 327.05921 177.6
[M+HCOO]- 389.06015 205.5
[M+CH3COO]- 403.07580 201.5
[M+Na-2H]- 365.03662 192.9
[M]+ 344.06140 191.8
[M]- 344.06250 191.8
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.