CID 24846647

8h-(1,3,4)thiadiazolo(3,2-a)thieno(2,3-d)pyrimidin-8-one, 2-(2-ethoxyphenyl)-6,7-dimethyl-

Structural Information

Molecular Formula
C17H15N3O2S2
SMILES
CCOC1=CC=CC=C1C2=NN3C(=O)C4=C(N=C3S2)SC(=C4C)C
InChI
InChI=1S/C17H15N3O2S2/c1-4-22-12-8-6-5-7-11(12)14-19-20-16(21)13-9(2)10(3)23-15(13)18-17(20)24-14/h5-8H,4H2,1-3H3
InChIKey
VYJYIJUZBPKBJV-UHFFFAOYSA-N
Compound name
11-(2-ethoxyphenyl)-4,5-dimethyl-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

357.06058 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.06786 180.6
[M+Na]+ 380.04980 197.3
[M-H]- 356.05330 188.3
[M+NH4]+ 375.09440 197.8
[M+K]+ 396.02374 190.5
[M+H-H2O]+ 340.05784 175.3
[M+HCOO]- 402.05878 195.0
[M+CH3COO]- 416.07443 193.7
[M+Na-2H]- 378.03525 180.6
[M]+ 357.06003 192.8
[M]- 357.06113 192.8
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.