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 169.0
[M+Na]+ 334.09844 179.7
[M-H]- 310.10194 175.1
[M+NH4]+ 329.14304 185.4
[M+K]+ 350.07238 172.7
[M+H-H2O]+ 294.10648 161.1
[M+HCOO]- 356.10742 184.7
[M+CH3COO]- 370.12307 180.4
[M+Na-2H]- 332.08389 172.1
[M]+ 311.10867 170.5
[M]- 311.10977 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.