CID 2060507

2-{[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl}-3-ethyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3h)-one

Structural Information

Molecular Formula
C22H24N2O4S2
SMILES
CCN1C(=O)C2=C(N=C1SCC(=O)C3=CC(=C(C=C3)OC)OC)SC4=C2CCCC4
InChI
InChI=1S/C22H24N2O4S2/c1-4-24-21(26)19-14-7-5-6-8-18(14)30-20(19)23-22(24)29-12-15(25)13-9-10-16(27-2)17(11-13)28-3/h9-11H,4-8,12H2,1-3H3
InChIKey
ZLQXNMCALMHFKK-UHFFFAOYSA-N
Compound name
2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.11774 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.12502 201.9
[M+Na]+ 467.10696 211.4
[M-H]- 443.11046 207.6
[M+NH4]+ 462.15156 213.6
[M+K]+ 483.08090 205.3
[M+H-H2O]+ 427.11500 194.6
[M+HCOO]- 489.11594 209.8
[M+CH3COO]- 503.13159 210.8
[M+Na-2H]- 465.09241 200.4
[M]+ 444.11719 211.2
[M]- 444.11829 211.2
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.