CID 722913

298207-77-9

Structural Information

Molecular Formula
C18H16N2O2S
SMILES
CC(=O)C1=CC(=CC=C1)OC2=C3C4=C(CCCC4)SC3=NC=N2
InChI
InChI=1S/C18H16N2O2S/c1-11(21)12-5-4-6-13(9-12)22-17-16-14-7-2-3-8-15(14)23-18(16)20-10-19-17/h4-6,9-10H,2-3,7-8H2,1H3
InChIKey
STAQHFQLHGDVFW-UHFFFAOYSA-N
Compound name
1-[3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

324.09326 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.10054 173.3
[M+Na]+ 347.08248 182.8
[M-H]- 323.08598 179.5
[M+NH4]+ 342.12708 189.1
[M+K]+ 363.05642 177.4
[M+H-H2O]+ 307.09052 165.1
[M+HCOO]- 369.09146 187.4
[M+CH3COO]- 383.10711 184.4
[M+Na-2H]- 345.06793 175.7
[M]+ 324.09271 176.9
[M]- 324.09381 176.9
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.