CID 3066558

5h-(1)benzothieno(3,2-d)-1,3,4-thiadiazolo(3,2-a)pyrimidin-5-one, 2-(2-ethoxyphenyl)-

Structural Information

Molecular Formula
C19H13N3O2S2
SMILES
CCOC1=CC=CC=C1C2=NN3C(=O)C4=C(C5=CC=CC=C5S4)N=C3S2
InChI
InChI=1S/C19H13N3O2S2/c1-2-24-13-9-5-3-7-11(13)17-21-22-18(23)16-15(20-19(22)26-17)12-8-4-6-10-14(12)25-16/h3-10H,2H2,1H3
InChIKey
SWUJPXJEPXCGSZ-UHFFFAOYSA-N
Compound name
13-(2-ethoxyphenyl)-8,14-dithia-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

379.04492 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.05220 184.8
[M+Na]+ 402.03414 201.2
[M-H]- 378.03764 193.0
[M+NH4]+ 397.07874 201.6
[M+K]+ 418.00808 194.0
[M+H-H2O]+ 362.04218 179.3
[M+HCOO]- 424.04312 198.6
[M+CH3COO]- 438.05877 197.4
[M+Na-2H]- 400.01959 187.6
[M]+ 379.04437 196.3
[M]- 379.04547 196.3
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.