CID 135402788

6-(2,6-difluorophenylmethyl)-3,4-dihydro-5-methyl-2-(methylthio)pyrimidin-4(3h)-one

Structural Information

Molecular Formula
C13H12F2N2OS
SMILES
CC1=C(N=C(NC1=O)SC)CC2=C(C=CC=C2F)F
InChI
InChI=1S/C13H12F2N2OS/c1-7-11(16-13(19-2)17-12(7)18)6-8-9(14)4-3-5-10(8)15/h3-5H,6H2,1-2H3,(H,16,17,18)
InChIKey
XRNOWFHRLDKKSO-UHFFFAOYSA-N
Compound name
4-[(2,6-difluorophenyl)methyl]-5-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

282.06384 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.07112 158.0
[M+Na]+ 305.05306 169.8
[M-H]- 281.05656 159.3
[M+NH4]+ 300.09766 171.9
[M+K]+ 321.02700 162.7
[M+H-H2O]+ 265.06110 148.5
[M+HCOO]- 327.06204 171.6
[M+CH3COO]- 341.07769 198.0
[M+Na-2H]- 303.03851 158.2
[M]+ 282.06329 158.6
[M]- 282.06439 158.6
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

patents stripe