CID 3080444

Brn 3569531

Structural Information

Molecular Formula
C23H22N2S2
SMILES
C1CCC2=C(C1)C3=C(S2)NC(=S)N(C3C4=CC=CC=C4)CC5=CC=CC=C5
InChI
InChI=1S/C23H22N2S2/c26-23-24-22-20(18-13-7-8-14-19(18)27-22)21(17-11-5-2-6-12-17)25(23)15-16-9-3-1-4-10-16/h1-6,9-12,21H,7-8,13-15H2,(H,24,26)
InChIKey
WRUQTEQLHAJIRW-UHFFFAOYSA-N
Compound name
3-benzyl-4-phenyl-1,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.12244 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.12972 186.7
[M+Na]+ 413.11166 194.5
[M-H]- 389.11516 192.8
[M+NH4]+ 408.15626 199.5
[M+K]+ 429.08560 184.9
[M+H-H2O]+ 373.11970 179.2
[M+HCOO]- 435.12064 191.0
[M+CH3COO]- 449.13629 194.7
[M+Na-2H]- 411.09711 185.4
[M]+ 390.12189 183.5
[M]- 390.12299 183.5
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.