CID 86764100

Tavapadon

Structural Information

Molecular Formula
C19H16F3N3O3
SMILES
CC1=C(C=CC(=C1)OC2=C(C=CC=N2)C(F)(F)F)C3=C(C(=O)NC(=O)N3C)C
InChI
InChI=1S/C19H16F3N3O3/c1-10-9-12(28-17-14(19(20,21)22)5-4-8-23-17)6-7-13(10)15-11(2)16(26)24-18(27)25(15)3/h4-9H,1-3H3,(H,24,26,27)
InChIKey
AKQXQLUNFKDZBN-UHFFFAOYSA-N
Compound name
1,5-dimethyl-6-[2-methyl-4-[3-(trifluoromethyl)pyridin-2-yl]oxyphenyl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

3
References

69
Patents

391.11438 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.12166 192.5
[M+Na]+ 414.10360 204.8
[M-H]- 390.10710 194.7
[M+NH4]+ 409.14820 199.6
[M+K]+ 430.07754 197.2
[M+H-H2O]+ 374.11164 179.2
[M+HCOO]- 436.11258 206.5
[M+CH3COO]- 450.12823 219.8
[M+Na-2H]- 412.08905 193.5
[M]+ 391.11383 191.9
[M]- 391.11493 191.9
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

patents stripe