CID 3087481

Brn 3561299

Structural Information

Molecular Formula
C16H15N3S2
SMILES
C1CCC2=C(C1)C3=C(N(C(=S)N=C3S2)N)C4=CC=CC=C4
InChI
InChI=1S/C16H15N3S2/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/h1-3,6-7H,4-5,8-9,17H2
InChIKey
YGYWRDDZUCMKLP-UHFFFAOYSA-N
Compound name
3-amino-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

313.07074 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.07802 165.1
[M+Na]+ 336.05996 177.1
[M-H]- 312.06346 170.9
[M+NH4]+ 331.10456 182.1
[M+K]+ 352.03390 168.9
[M+H-H2O]+ 296.06800 158.8
[M+HCOO]- 358.06894 175.9
[M+CH3COO]- 372.08459 176.6
[M+Na-2H]- 334.04541 167.6
[M]+ 313.07019 166.4
[M]- 313.07129 166.4
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.