CID 3066554

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

Structural Information

Molecular Formula
C13H9N3OS2
SMILES
CCC1=NN2C(=O)C3=C(C4=CC=CC=C4S3)N=C2S1
InChI
InChI=1S/C13H9N3OS2/c1-2-9-15-16-12(17)11-10(14-13(16)19-9)7-5-3-4-6-8(7)18-11/h3-6H,2H2,1H3
InChIKey
YZDAYRRCXUPPQK-UHFFFAOYSA-N
Compound name
13-ethyl-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

287.0187 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.02598 159.4
[M+Na]+ 310.00792 176.7
[M-H]- 286.01142 164.6
[M+NH4]+ 305.05252 180.3
[M+K]+ 325.98186 170.5
[M+H-H2O]+ 270.01596 155.2
[M+HCOO]- 332.01690 173.5
[M+CH3COO]- 346.03255 173.6
[M+Na-2H]- 307.99337 163.1
[M]+ 287.01815 169.8
[M]- 287.01925 169.8
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.