CID 135511193

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

Structural Information

Molecular Formula
C19H22F2N2OS
SMILES
CC(C)C1=C(N=C(NC1=O)SC2CCCC2)CC3=C(C=CC=C3F)F
InChI
InChI=1S/C19H22F2N2OS/c1-11(2)17-16(10-13-14(20)8-5-9-15(13)21)22-19(23-18(17)24)25-12-6-3-4-7-12/h5,8-9,11-12H,3-4,6-7,10H2,1-2H3,(H,22,23,24)
InChIKey
HMLYMDYCMFZBRQ-UHFFFAOYSA-N
Compound name
2-cyclopentylsulfanyl-4-[(2,6-difluorophenyl)methyl]-5-propan-2-yl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

364.1421 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.14938 183.4
[M+Na]+ 387.13132 191.7
[M-H]- 363.13482 186.9
[M+NH4]+ 382.17592 195.3
[M+K]+ 403.10526 184.1
[M+H-H2O]+ 347.13936 173.2
[M+HCOO]- 409.14030 193.7
[M+CH3COO]- 423.15595 192.3
[M+Na-2H]- 385.11677 177.6
[M]+ 364.14155 181.4
[M]- 364.14265 181.4
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.