CID 135524742

4(3h)-pyrimidinone, 5-methyl-6-[1-(2,6-difluorophenyl)ethyl]-2-[[2-(methylthio)ethyl]amino]-

Structural Information

Molecular Formula
C16H19F2N3OS
SMILES
CC1=C(N=C(NC1=O)NCCSC)C(C)C2=C(C=CC=C2F)F
InChI
InChI=1S/C16H19F2N3OS/c1-9(13-11(17)5-4-6-12(13)18)14-10(2)15(22)21-16(20-14)19-7-8-23-3/h4-6,9H,7-8H2,1-3H3,(H2,19,20,21,22)
InChIKey
JRIWHNZIXKASDB-UHFFFAOYSA-N
Compound name
4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-(2-methylsulfanylethylamino)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

339.1217 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.12898 175.4
[M+Na]+ 362.11092 184.6
[M-H]- 338.11442 176.1
[M+NH4]+ 357.15552 186.5
[M+K]+ 378.08486 177.2
[M+H-H2O]+ 322.11896 165.1
[M+HCOO]- 384.11990 188.0
[M+CH3COO]- 398.13555 212.8
[M+Na-2H]- 360.09637 173.8
[M]+ 339.12115 175.8
[M]- 339.12225 175.8
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.