CID 3080443

Brn 3566952

Structural Information

Molecular Formula
C22H20N2S2
SMILES
C1CCC2=C(C1)C3=C(S2)NC(=S)N(C3C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C22H20N2S2/c25-22-23-21-19(17-13-7-8-14-18(17)26-21)20(15-9-3-1-4-10-15)24(22)16-11-5-2-6-12-16/h1-6,9-12,20H,7-8,13-14H2,(H,23,25)
InChIKey
RZIARTSEBYXVAW-UHFFFAOYSA-N
Compound name
3,4-diphenyl-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

376.10678 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.11406 182.8
[M+Na]+ 399.09600 191.0
[M-H]- 375.09950 189.1
[M+NH4]+ 394.14060 196.2
[M+K]+ 415.06994 181.6
[M+H-H2O]+ 359.10404 175.5
[M+HCOO]- 421.10498 187.5
[M+CH3COO]- 435.12063 191.3
[M+Na-2H]- 397.08145 181.9
[M]+ 376.10623 179.3
[M]- 376.10733 179.3
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.