CID 135446851

Chembl110625

Structural Information

Molecular Formula
C24H19FN2O2S
SMILES
CC1=C(N=C(NC1=O)SCC(=O)C2=CC=C(C=C2)F)CC3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C24H19FN2O2S/c1-15-21(13-18-7-4-6-16-5-2-3-8-20(16)18)26-24(27-23(15)29)30-14-22(28)17-9-11-19(25)12-10-17/h2-12H,13-14H2,1H3,(H,26,27,29)
InChIKey
UQEBZINMWIBVPD-UHFFFAOYSA-N
Compound name
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-5-methyl-4-(naphthalen-1-ylmethyl)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

418.1151 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.12238 199.0
[M+Na]+ 441.10432 208.2
[M-H]- 417.10782 204.4
[M+NH4]+ 436.14892 207.1
[M+K]+ 457.07826 198.8
[M+H-H2O]+ 401.11236 187.5
[M+HCOO]- 463.11330 210.4
[M+CH3COO]- 477.12895 207.2
[M+Na-2H]- 439.08977 199.4
[M]+ 418.11455 200.6
[M]- 418.11565 200.6
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.