CID 135479946

Chembl87542

Structural Information

Molecular Formula
C18H20F2N2OS
SMILES
CCC(C1=CC(=O)NC(=N1)SC2CCCC2)C3=C(C=CC=C3F)F
InChI
InChI=1S/C18H20F2N2OS/c1-2-12(17-13(19)8-5-9-14(17)20)15-10-16(23)22-18(21-15)24-11-6-3-4-7-11/h5,8-12H,2-4,6-7H2,1H3,(H,21,22,23)
InChIKey
ZNKXXZUAGZJIDN-UHFFFAOYSA-N
Compound name
2-cyclopentylsulfanyl-4-[1-(2,6-difluorophenyl)propyl]-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

350.12643 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.13371 178.9
[M+Na]+ 373.11565 186.8
[M-H]- 349.11915 182.3
[M+NH4]+ 368.16025 191.2
[M+K]+ 389.08959 179.5
[M+H-H2O]+ 333.12369 168.7
[M+HCOO]- 395.12463 189.6
[M+CH3COO]- 409.14028 188.0
[M+Na-2H]- 371.10110 174.3
[M]+ 350.12588 176.2
[M]- 350.12698 176.2
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.