CID 24835010

5h-benzofuro(3,2-d)-1,3,4-thiadiazolo(3,2-a)pyrimidin-5-one, 2-phenyl-

Structural Information

Molecular Formula
C17H9N3O2S
SMILES
C1=CC=C(C=C1)C2=NN3C(=O)C4=C(C5=CC=CC=C5O4)N=C3S2
InChI
InChI=1S/C17H9N3O2S/c21-16-14-13(11-8-4-5-9-12(11)22-14)18-17-20(16)19-15(23-17)10-6-2-1-3-7-10/h1-9H
InChIKey
BNAONHFJOCHPJF-UHFFFAOYSA-N
Compound name
13-phenyl-8-oxa-14-thia-11,12,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,12,15-hexaen-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.04153 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.04881 168.9
[M+Na]+ 342.03075 185.2
[M-H]- 318.03425 178.1
[M+NH4]+ 337.07535 186.0
[M+K]+ 358.00469 179.8
[M+H-H2O]+ 302.03879 162.2
[M+HCOO]- 364.03973 187.4
[M+CH3COO]- 378.05538 182.9
[M+Na-2H]- 340.01620 174.4
[M]+ 319.04098 178.4
[M]- 319.04208 178.4
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.