CID 135524728

4(3h)-pyrimidinone, 6-[(2,6-difluorophenyl)methyl]-2-[[2-(methylthio)ethyl]amino]-

Structural Information

Molecular Formula
C14H15F2N3OS
SMILES
CSCCNC1=NC(=CC(=O)N1)CC2=C(C=CC=C2F)F
InChI
InChI=1S/C14H15F2N3OS/c1-21-6-5-17-14-18-9(8-13(20)19-14)7-10-11(15)3-2-4-12(10)16/h2-4,8H,5-7H2,1H3,(H2,17,18,19,20)
InChIKey
MGIWJMWVPSUVCG-UHFFFAOYSA-N
Compound name
4-[(2,6-difluorophenyl)methyl]-2-(2-methylsulfanylethylamino)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

311.0904 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.09768 166.2
[M+Na]+ 334.07962 175.8
[M-H]- 310.08312 166.8
[M+NH4]+ 329.12422 178.3
[M+K]+ 350.05356 168.2
[M+H-H2O]+ 294.08766 155.9
[M+HCOO]- 356.08860 180.5
[M+CH3COO]- 370.10425 204.7
[M+Na-2H]- 332.06507 167.4
[M]+ 311.08985 166.1
[M]- 311.09095 166.1
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.