CID 737062

43067-01-2

Structural Information

Molecular Formula
C17H18ClNO4
SMILES
CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2Cl)C(=O)OC
InChI
InChI=1S/C17H18ClNO4/c1-9-13(16(20)22-3)15(11-7-5-6-8-12(11)18)14(10(2)19-9)17(21)23-4/h5-8,15,19H,1-4H3
InChIKey
REIGLQUFMMOAFU-UHFFFAOYSA-N
Compound name
dimethyl 4-(2-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

35
Patents

335.09244 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.09972 173.5
[M+Na]+ 358.08166 182.6
[M-H]- 334.08516 178.2
[M+NH4]+ 353.12626 186.7
[M+K]+ 374.05560 178.0
[M+H-H2O]+ 318.08970 166.6
[M+HCOO]- 380.09064 187.4
[M+CH3COO]- 394.10629 208.3
[M+Na-2H]- 356.06711 172.6
[M]+ 335.09189 178.2
[M]- 335.09299 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.