CID 3080442

Brn 3562712

Structural Information

Molecular Formula
C16H17N3S2
SMILES
C1CCC2=C(C1)C3=C(S2)NC(=S)N(C3C4=CC=CC=C4)N
InChI
InChI=1S/C16H17N3S2/c17-19-14(10-6-2-1-3-7-10)13-11-8-4-5-9-12(11)21-15(13)18-16(19)20/h1-3,6-7,14H,4-5,8-9,17H2,(H,18,20)
InChIKey
ZLCMFDBBUZTCBS-UHFFFAOYSA-N
Compound name
3-amino-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

315.0864 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.09368 165.3
[M+Na]+ 338.07562 173.7
[M-H]- 314.07912 168.3
[M+NH4]+ 333.12022 181.1
[M+K]+ 354.04956 165.4
[M+H-H2O]+ 298.08366 159.4
[M+HCOO]- 360.08460 170.4
[M+CH3COO]- 374.10025 174.6
[M+Na-2H]- 336.06107 165.1
[M]+ 315.08585 160.9
[M]- 315.08695 160.9
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.