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

9
Patents

335.09244 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.099716 173.8
[M+Na]+ 358.081658 182.4
[M-H]- 334.085164 177.1
[M+NH4]+ 353.126263 186.2
[M+K]+ 374.055598 176.9
[M+H-H2O]+ 318.089700 167.2
[M+HCOO]- 380.090641 186.2
[M+CH3COO]- 394.106291 206.7
[M+Na-2H]- 356.067106 172.4
[M]+ 335.09189142 176.7
[M]- 335.09298858 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