CID 1596479

477331-37-6

Structural Information

Molecular Formula
C25H24N2O2S2
SMILES
CC1=CC(=CC=C1)CSC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2C5=CC=C(C=C5)OC
InChI
InChI=1S/C25H24N2O2S2/c1-16-6-5-7-17(14-16)15-30-25-26-23-22(20-8-3-4-9-21(20)31-23)24(28)27(25)18-10-12-19(29-2)13-11-18/h5-7,10-14H,3-4,8-9,15H2,1-2H3
InChIKey
DWLQOJOKOGUORB-UHFFFAOYSA-N
Compound name
3-(4-methoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-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

448.12793 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.13521 201.5
[M+Na]+ 471.11715 218.7
[M+NH4]+ 466.16175 211.1
[M+K]+ 487.09109 206.2
[M-H]- 447.12065 209.0
[M+Na-2H]- 469.10260 210.1
[M]+ 448.12738 207.4
[M]- 448.12848 207.4
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.