CID 1272950

2-[(3,3-dimethyl-2-oxobutyl)sulfanyl]-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3h)-one

Structural Information

Molecular Formula
C23H26N2O3S2
SMILES
CC(C)(C)C(=O)CSC1=NC2=C(C3=C(S2)CCCC3)C(=O)N1C4=CC=C(C=C4)OC
InChI
InChI=1S/C23H26N2O3S2/c1-23(2,3)18(26)13-29-22-24-20-19(16-7-5-6-8-17(16)30-20)21(27)25(22)14-9-11-15(28-4)12-10-14/h9-12H,5-8,13H2,1-4H3
InChIKey
XQVPXHZHOUBDJO-UHFFFAOYSA-N
Compound name
2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(4-methoxyphenyl)-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

442.1385 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.14578 205.5
[M+Na]+ 465.12772 214.5
[M-H]- 441.13122 211.0
[M+NH4]+ 460.17232 217.3
[M+K]+ 481.10166 208.1
[M+H-H2O]+ 425.13576 198.5
[M+HCOO]- 487.13670 211.5
[M+CH3COO]- 501.15235 213.9
[M+Na-2H]- 463.11317 205.0
[M]+ 442.13795 212.9
[M]- 442.13905 212.9
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.