CID 45051453

Dimethyl 4-(2-chloro-4-fluorophenyl)-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate

Structural Information

Molecular Formula
C17H17ClFNO4
SMILES
CC1=C(C(C(=C(N1)C)C(=O)OC)C2=C(C=C(C=C2)F)Cl)C(=O)OC
InChI
InChI=1S/C17H17ClFNO4/c1-8-13(16(21)23-3)15(11-6-5-10(19)7-12(11)18)14(9(2)20-8)17(22)24-4/h5-7,15,20H,1-4H3
InChIKey
CYXSGKKVGAULFJ-UHFFFAOYSA-N
Compound name
dimethyl 4-(2-chloro-4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.083 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.09028 175.7
[M+Na]+ 376.07222 185.7
[M-H]- 352.07572 179.3
[M+NH4]+ 371.11682 188.4
[M+K]+ 392.04616 180.7
[M+H-H2O]+ 336.08026 168.0
[M+HCOO]- 398.08120 188.5
[M+CH3COO]- 412.09685 212.3
[M+Na-2H]- 374.05767 173.5
[M]+ 353.08245 179.7
[M]- 353.08355 179.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.