CID 773660

120354-24-7

Structural Information

Molecular Formula
C17H17N3OS
SMILES
C1CCC2=C(C1)C3=C(S2)N=C(N(C3=O)N)CC4=CC=CC=C4
InChI
InChI=1S/C17H17N3OS/c18-20-14(10-11-6-2-1-3-7-11)19-16-15(17(20)21)12-8-4-5-9-13(12)22-16/h1-3,6-7H,4-5,8-10,18H2
InChIKey
PDRJMGLVHBUVFN-UHFFFAOYSA-N
Compound name
3-amino-2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

311.10922 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.116496 169.0
[M+Na]+ 334.098438 179.7
[M-H]- 310.101944 175.1
[M+NH4]+ 329.143043 185.4
[M+K]+ 350.072378 172.7
[M+H-H2O]+ 294.106480 161.1
[M+HCOO]- 356.107421 184.7
[M+CH3COO]- 370.123071 180.4
[M+Na-2H]- 332.083886 172.1
[M]+ 311.10867142 170.5
[M]- 311.10976858 170.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.