CID 3055754

4(1h)-pyrimidinone, 5-(3-pyridinylmethyl)-2-((2-((2-thiazolylmethyl)thio)ethyl)amino)-, trihydrochloride

Structural Information

Molecular Formula
C16H17N5OS2
SMILES
C1=CC(=CN=C1)CC2=CN=C(NC2=O)NCCSCC3=NC=CS3
InChI
InChI=1S/C16H17N5OS2/c22-15-13(8-12-2-1-3-17-9-12)10-20-16(21-15)19-4-6-23-11-14-18-5-7-24-14/h1-3,5,7,9-10H,4,6,8,11H2,(H2,19,20,21,22)
InChIKey
VKXZKGRPEBAWBW-UHFFFAOYSA-N
Compound name
5-(pyridin-3-ylmethyl)-2-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethylamino]-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

359.08746 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.09474 175.5
[M+Na]+ 382.07668 185.0
[M-H]- 358.08018 179.1
[M+NH4]+ 377.12128 184.8
[M+K]+ 398.05062 176.0
[M+H-H2O]+ 342.08472 166.7
[M+HCOO]- 404.08566 186.4
[M+CH3COO]- 418.10131 184.6
[M+Na-2H]- 380.06213 176.8
[M]+ 359.08691 177.7
[M]- 359.08801 177.7
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