CID 16724511

10h-(1)benzothieno(2,3-d)(1,3,4)thiadiazolo(3,2-a)pyrimidin-10-one, 6,7,8,9-tetrahydro-2-ethyl-

Structural Information

Molecular Formula
C13H13N3OS2
SMILES
CCC1=NN2C(=O)C3=C(N=C2S1)SC4=C3CCCC4
InChI
InChI=1S/C13H13N3OS2/c1-2-9-15-16-12(17)10-7-5-3-4-6-8(7)18-11(10)14-13(16)19-9/h2-6H2,1H3
InChIKey
CLMAKZHRDXVNDW-UHFFFAOYSA-N
Compound name
13-ethyl-8,12-dithia-10,14,15-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10,13-tetraen-16-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

291.05002 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.05730 160.5
[M+Na]+ 314.03924 175.7
[M-H]- 290.04274 164.8
[M+NH4]+ 309.08384 181.1
[M+K]+ 330.01318 170.1
[M+H-H2O]+ 274.04728 156.2
[M+HCOO]- 336.04822 171.9
[M+CH3COO]- 350.06387 173.7
[M+Na-2H]- 312.02469 162.6
[M]+ 291.04947 168.3
[M]- 291.05057 168.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.