CID 3080438

Brn 3568643

Structural Information

Molecular Formula
C23H20N2S2
SMILES
C1CCC2=C(C1)C3=C(N(C(=S)N=C3S2)CC4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C23H20N2S2/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/h1-6,9-12H,7-8,13-15H2
InChIKey
KFIHUINFCZAGSG-UHFFFAOYSA-N
Compound name
3-benzyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.10678 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.11406 187.8
[M+Na]+ 411.09600 199.1
[M-H]- 387.09950 196.5
[M+NH4]+ 406.14060 201.7
[M+K]+ 427.06994 189.5
[M+H-H2O]+ 371.10404 179.8
[M+HCOO]- 433.10498 197.6
[M+CH3COO]- 447.12063 197.8
[M+Na-2H]- 409.08145 188.9
[M]+ 388.10623 190.0
[M]- 388.10733 190.0
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.