CID 1601286

477328-99-7

Structural Information

Molecular Formula
C26H26N2O2S2
SMILES
CC1=CC(=C(C=C1)C)CSC2=NC3=C(C4=C(S3)CCCC4)C(=O)N2C5=CC=C(C=C5)OC
InChI
InChI=1S/C26H26N2O2S2/c1-16-8-9-17(2)18(14-16)15-31-26-27-24-23(21-6-4-5-7-22(21)32-24)25(29)28(26)19-10-12-20(30-3)13-11-19/h8-14H,4-7,15H2,1-3H3
InChIKey
DEYYDANAQBCDLV-UHFFFAOYSA-N
Compound name
2-[(2,5-dimethylphenyl)methylsulfanyl]-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

462.1436 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.15088 206.9
[M+Na]+ 485.13282 224.2
[M+NH4]+ 480.17742 216.2
[M+K]+ 501.10676 211.6
[M-H]- 461.13632 214.4
[M+Na-2H]- 483.11827 214.9
[M]+ 462.14305 212.9
[M]- 462.14415 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.