CID 3325071

499125-44-9

Structural Information

Molecular Formula
C26H26N2O2S2
SMILES
CCOC1=CC=C(C=C1)N2C(=O)C3=C(N=C2SCC4=CC=C(C=C4)C)SC5=C3CCCC5
InChI
InChI=1S/C26H26N2O2S2/c1-3-30-20-14-12-19(13-15-20)28-25(29)23-21-6-4-5-7-22(21)32-24(23)27-26(28)31-16-18-10-8-17(2)9-11-18/h8-15H,3-7,16H2,1-2H3
InChIKey
OAMHUXLDQIQTSB-UHFFFAOYSA-N
Compound name
3-(4-ethoxyphenyl)-2-[(4-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

462.1436 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.15088 205.6
[M+Na]+ 485.13282 222.7
[M+NH4]+ 480.17742 215.0
[M+K]+ 501.10676 210.0
[M-H]- 461.13632 213.1
[M+Na-2H]- 483.11827 214.0
[M]+ 462.14305 211.5
[M]- 462.14415 211.5
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.