CID 726136

Dimethyl 4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

Structural Information

Molecular Formula
C17H18FNO4
SMILES
CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=C(C=C2)F)C(=O)OC
InChI
InChI=1S/C17H18FNO4/c1-9-13(16(20)22-3)15(11-5-7-12(18)8-6-11)14(10(2)19-9)17(21)23-4/h5-8,15,19H,1-4H3
InChIKey
ZDYBFSOIKXOITC-UHFFFAOYSA-N
Compound name
dimethyl 4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

24
Patents

319.12198 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.12926 171.8
[M+Na]+ 342.11120 180.1
[M-H]- 318.11470 175.1
[M+NH4]+ 337.15580 184.6
[M+K]+ 358.08514 176.7
[M+H-H2O]+ 302.11924 163.0
[M+HCOO]- 364.12018 189.0
[M+CH3COO]- 378.13583 207.3
[M+Na-2H]- 340.09665 170.5
[M]+ 319.12143 173.0
[M]- 319.12253 173.0
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