CID 773660

Brn 5980992

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]+ 312.11650 168.7
[M+Na]+ 334.09844 183.6
[M+NH4]+ 329.14304 178.2
[M+K]+ 350.07238 174.9
[M-H]- 310.10194 174.0
[M+Na-2H]- 332.08389 176.0
[M]+ 311.10867 172.9
[M]- 311.10977 172.9
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.