CID 135511191

2-cyclopentylsulfanyl-4-[(2,6-difluorophenyl)methyl]-5-ethyl-1h-pyrimidin-6-one

Structural Information

Molecular Formula
C18H20F2N2OS
SMILES
CCC1=C(N=C(NC1=O)SC2CCCC2)CC3=C(C=CC=C3F)F
InChI
InChI=1S/C18H20F2N2OS/c1-2-12-16(10-13-14(19)8-5-9-15(13)20)21-18(22-17(12)23)24-11-6-3-4-7-11/h5,8-9,11H,2-4,6-7,10H2,1H3,(H,21,22,23)
InChIKey
GXWDDYFRTVCBID-UHFFFAOYSA-N
Compound name
2-cyclopentylsulfanyl-4-[(2,6-difluorophenyl)methyl]-5-ethyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

350.12643 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.13371 179.2
[M+Na]+ 373.11565 188.3
[M-H]- 349.11915 182.8
[M+NH4]+ 368.16025 191.8
[M+K]+ 389.08959 180.4
[M+H-H2O]+ 333.12369 169.0
[M+HCOO]- 395.12463 190.8
[M+CH3COO]- 409.14028 188.7
[M+Na-2H]- 371.10110 174.8
[M]+ 350.12588 177.4
[M]- 350.12698 177.4
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.