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

29
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

literature stripe

Patent stripe

patents stripe