CID 1604075

476486-19-8

Structural Information

Molecular Formula
C31H26ClN3O3S2
SMILES
C1CCC2=C(C1)C3=C(S2)N=C(N(C3=O)C4=CC=C(C=C4)Cl)SCC(=O)NC5=CC=C(C=C5)OCC6=CC=CC=C6
InChI
InChI=1S/C31H26ClN3O3S2/c32-21-10-14-23(15-11-21)35-30(37)28-25-8-4-5-9-26(25)40-29(28)34-31(35)39-19-27(36)33-22-12-16-24(17-13-22)38-18-20-6-2-1-3-7-20/h1-3,6-7,10-17H,4-5,8-9,18-19H2,(H,33,36)
InChIKey
DVXBQGVZFFBHCX-UHFFFAOYSA-N
Compound name
2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

587.1104 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 588.11768 230.5
[M+Na]+ 610.09962 247.9
[M+NH4]+ 605.14422 238.8
[M+K]+ 626.07356 234.7
[M-H]- 586.10312 239.8
[M+Na-2H]- 608.08507 240.9
[M]+ 587.10985 237.1
[M]- 587.11095 237.1
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.