CID 4346467

148455-50-9

Structural Information

Molecular Formula
C17H18ClNO4
SMILES
CCOC(=O)C1=C(NC(=C(C1C2=CC(=CC=C2)Cl)C(=O)O)C)C
InChI
InChI=1S/C17H18ClNO4/c1-4-23-17(22)14-10(3)19-9(2)13(16(20)21)15(14)11-6-5-7-12(18)8-11/h5-8,15,19H,4H2,1-3H3,(H,20,21)
InChIKey
NQDWZIVMDCMDJE-UHFFFAOYSA-N
Compound name
4-(3-chlorophenyl)-5-ethoxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

335.09244 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.09972 173.8
[M+Na]+ 358.08166 182.4
[M-H]- 334.08516 177.1
[M+NH4]+ 353.12626 186.2
[M+K]+ 374.05560 176.9
[M+H-H2O]+ 318.08970 167.2
[M+HCOO]- 380.09064 186.2
[M+CH3COO]- 394.10629 206.7
[M+Na-2H]- 356.06711 172.4
[M]+ 335.09189 176.7
[M]- 335.09299 176.7
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

patents stripe