CID 135511211

4-(2-pyridylmethyl)-2-sec-butylsulfanyl-1h-pyrimidin-6-one

Structural Information

Molecular Formula
C14H17N3OS
SMILES
CCC(C)SC1=NC(=CC(=O)N1)CC2=CC=CC=N2
InChI
InChI=1S/C14H17N3OS/c1-3-10(2)19-14-16-12(9-13(18)17-14)8-11-6-4-5-7-15-11/h4-7,9-10H,3,8H2,1-2H3,(H,16,17,18)
InChIKey
ZXDQSGVWMMZEFA-UHFFFAOYSA-N
Compound name
2-butan-2-ylsulfanyl-4-(pyridin-2-ylmethyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

275.10922 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.11650 161.9
[M+Na]+ 298.09844 170.4
[M-H]- 274.10194 163.4
[M+NH4]+ 293.14304 174.0
[M+K]+ 314.07238 164.2
[M+H-H2O]+ 258.10648 153.0
[M+HCOO]- 320.10742 175.1
[M+CH3COO]- 334.12307 195.7
[M+Na-2H]- 296.08389 163.9
[M]+ 275.10867 163.6
[M]- 275.10977 163.6
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.