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 171.0
[M+Na]+ 348.11410 179.9
[M-H]- 324.11760 175.6
[M+NH4]+ 343.15870 186.1
[M+K]+ 364.08804 172.3
[M+H-H2O]+ 308.12214 163.0
[M+HCOO]- 370.12308 185.6
[M+CH3COO]- 384.13873 181.3
[M+Na-2H]- 346.09955 175.2
[M]+ 325.12433 171.6
[M]- 325.12543 171.6
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

patents stripe