CID 3080445

Brn 3571146

Structural Information

Molecular Formula
C24H24N2S2
SMILES
C1CCC2=C(C1)C3=C(S2)NC(=S)N(C3C4=CC=CC=C4)CCC5=CC=CC=C5
InChI
InChI=1S/C24H24N2S2/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/h1-6,9-12,22H,7-8,13-16H2,(H,25,27)
InChIKey
BICXQDJCCPPZHA-UHFFFAOYSA-N
Compound name
4-phenyl-3-(2-phenylethyl)-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

404.1381 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.14538 190.6
[M+Na]+ 427.12732 197.9
[M-H]- 403.13082 196.5
[M+NH4]+ 422.17192 202.8
[M+K]+ 443.10126 188.1
[M+H-H2O]+ 387.13536 182.9
[M+HCOO]- 449.13630 194.6
[M+CH3COO]- 463.15195 198.2
[M+Na-2H]- 425.11277 188.8
[M]+ 404.13755 187.6
[M]- 404.13865 187.6
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.