CID 210051

20886-94-6

Structural Information

Molecular Formula
C18H19N3OS
SMILES
C1CCC2=C(C1)C3=C(S2)N=C(NC3=O)CNCC4=CC=CC=C4
InChI
InChI=1S/C18H19N3OS/c22-17-16-13-8-4-5-9-14(13)23-18(16)21-15(20-17)11-19-10-12-6-2-1-3-7-12/h1-3,6-7,19H,4-5,8-11H2,(H,20,21,22)
InChIKey
VWWVQNWWLWMSBH-UHFFFAOYSA-N
Compound name
2-[(benzylamino)methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.12488 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.13216 172.3
[M+Na]+ 348.11410 186.5
[M+NH4]+ 343.15870 181.5
[M+K]+ 364.08804 177.4
[M-H]- 324.11760 177.2
[M+Na-2H]- 346.09955 179.5
[M]+ 325.12433 176.2
[M]- 325.12543 176.2
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.