CID 135511199

4-benzyl-5-(dimethylaminomethyl)-2-sec-butylsulfanyl-1h-pyrimidin-6-one

Structural Information

Molecular Formula
C18H25N3OS
SMILES
CCC(C)SC1=NC(=C(C(=O)N1)CN(C)C)CC2=CC=CC=C2
InChI
InChI=1S/C18H25N3OS/c1-5-13(2)23-18-19-16(11-14-9-7-6-8-10-14)15(12-21(3)4)17(22)20-18/h6-10,13H,5,11-12H2,1-4H3,(H,19,20,22)
InChIKey
AESYRFLIKXKWEZ-UHFFFAOYSA-N
Compound name
4-benzyl-2-butan-2-ylsulfanyl-5-[(dimethylamino)methyl]-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

331.17184 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.17912 178.8
[M+Na]+ 354.16106 185.5
[M-H]- 330.16456 182.8
[M+NH4]+ 349.20566 190.5
[M+K]+ 370.13500 180.0
[M+H-H2O]+ 314.16910 169.5
[M+HCOO]- 376.17004 193.4
[M+CH3COO]- 390.18569 214.2
[M+Na-2H]- 352.14651 178.3
[M]+ 331.17129 182.5
[M]- 331.17239 182.5
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.