CID 704258

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

Structural Information

Molecular Formula
C17H18ClNO4
SMILES
CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC(=CC=C2)Cl)C(=O)OC
InChI
InChI=1S/C17H18ClNO4/c1-9-13(16(20)22-3)15(11-6-5-7-12(18)8-11)14(10(2)19-9)17(21)23-4/h5-8,15,19H,1-4H3
InChIKey
AGKZWJBDPZPJDG-UHFFFAOYSA-N
Compound name
dimethyl 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

335.09244 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.099716 173.5
[M+Na]+ 358.081658 182.6
[M-H]- 334.085164 178.2
[M+NH4]+ 353.126263 186.7
[M+K]+ 374.055598 178.0
[M+H-H2O]+ 318.089700 166.6
[M+HCOO]- 380.090641 187.4
[M+CH3COO]- 394.106291 208.3
[M+Na-2H]- 356.067106 172.6
[M]+ 335.09189142 178.2
[M]- 335.09298858 178.2
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.