CID 135465426

Chembl198370

Structural Information

Molecular Formula
C19H16FN3O3S
SMILES
CC1=C(N=C(NC1=O)SCC2=CC=C(C=C2)[N+](=O)[O-])CC3=CC=C(C=C3)F
InChI
InChI=1S/C19H16FN3O3S/c1-12-17(10-13-2-6-15(20)7-3-13)21-19(22-18(12)24)27-11-14-4-8-16(9-5-14)23(25)26/h2-9H,10-11H2,1H3,(H,21,22,24)
InChIKey
OWBTYWVBMMDNIX-UHFFFAOYSA-N
Compound name
4-[(4-fluorophenyl)methyl]-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

385.08963 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.09691 186.5
[M+Na]+ 408.07885 194.2
[M-H]- 384.08235 191.5
[M+NH4]+ 403.12345 194.2
[M+K]+ 424.05279 182.0
[M+H-H2O]+ 368.08689 179.7
[M+HCOO]- 430.08783 201.4
[M+CH3COO]- 444.10348 210.6
[M+Na-2H]- 406.06430 189.2
[M]+ 385.08908 185.6
[M]- 385.09018 185.6
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

No patent data available for this compound.