CID 135511180

4-[(2-aminophenyl)methyl]-2-sec-butylsulfanyl-1h-pyrimidin-6-one

Structural Information

Molecular Formula
C15H19N3OS
SMILES
CCC(C)SC1=NC(=CC(=O)N1)CC2=CC=CC=C2N
InChI
InChI=1S/C15H19N3OS/c1-3-10(2)20-15-17-12(9-14(19)18-15)8-11-6-4-5-7-13(11)16/h4-7,9-10H,3,8,16H2,1-2H3,(H,17,18,19)
InChIKey
KKSWEZYLLBDUOU-UHFFFAOYSA-N
Compound name
4-[(2-aminophenyl)methyl]-2-butan-2-ylsulfanyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

289.12488 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.13216 166.4
[M+Na]+ 312.11410 174.3
[M-H]- 288.11760 168.9
[M+NH4]+ 307.15870 178.9
[M+K]+ 328.08804 167.7
[M+H-H2O]+ 272.12214 158.0
[M+HCOO]- 334.12308 180.9
[M+CH3COO]- 348.13873 201.5
[M+Na-2H]- 310.09955 166.9
[M]+ 289.12433 166.7
[M]- 289.12543 166.7
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.