CID 988360

Dimethyl 4-[3-(4-fluorophenyl)-1-phenyl-1h-pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

Structural Information

Molecular Formula
C26H24FN3O4
SMILES
CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CN(N=C2C3=CC=C(C=C3)F)C4=CC=CC=C4)C(=O)OC
InChI
InChI=1S/C26H24FN3O4/c1-15-21(25(31)33-3)23(22(16(2)28-15)26(32)34-4)20-14-30(19-8-6-5-7-9-19)29-24(20)17-10-12-18(27)13-11-17/h5-14,23,28H,1-4H3
InChIKey
LHYLXQROLNIXKT-UHFFFAOYSA-N
Compound name
dimethyl 4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

461.17508 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.18236 212.1
[M+Na]+ 484.16430 219.8
[M-H]- 460.16780 219.4
[M+NH4]+ 479.20890 217.2
[M+K]+ 500.13824 213.4
[M+H-H2O]+ 444.17234 199.5
[M+HCOO]- 506.17328 226.5
[M+CH3COO]- 520.18893 233.8
[M+Na-2H]- 482.14975 206.7
[M]+ 461.17453 213.6
[M]- 461.17563 213.6
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

patents stripe