CID 3080439

Brn 3570190

Structural Information

Molecular Formula
C24H22N2S2
SMILES
C1CCC2=C(C1)C3=C(N(C(=S)N=C3S2)CCC4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C24H22N2S2/c27-24-25-23-21(19-13-7-8-14-20(19)28-23)22(18-11-5-2-6-12-18)26(24)16-15-17-9-3-1-4-10-17/h1-6,9-12H,7-8,13-16H2
InChIKey
JSGUEGQUIFMNRW-UHFFFAOYSA-N
Compound name
4-phenyl-3-(2-phenylethyl)-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

402.12244 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.12972 191.8
[M+Na]+ 425.11166 202.6
[M-H]- 401.11516 200.3
[M+NH4]+ 420.15626 205.1
[M+K]+ 441.08560 192.9
[M+H-H2O]+ 385.11970 183.6
[M+HCOO]- 447.12064 201.3
[M+CH3COO]- 461.13629 201.4
[M+Na-2H]- 423.09711 192.5
[M]+ 402.12189 194.3
[M]- 402.12299 194.3
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.