CID 4656727

74936-73-5

Structural Information

Molecular Formula
C17H18N2O6
SMILES
CCOC(=O)C1=C(NC(=C(C1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)O)C)C
InChI
InChI=1S/C17H18N2O6/c1-4-25-17(22)14-10(3)18-9(2)13(16(20)21)15(14)11-6-5-7-12(8-11)19(23)24/h5-8,15,18H,4H2,1-3H3,(H,20,21)
InChIKey
MPOOHAOWKYTUQT-UHFFFAOYSA-N
Compound name
5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

66
Patents

346.1165 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.12378 177.6
[M+Na]+ 369.10572 189.4
[M+NH4]+ 364.15032 181.7
[M+K]+ 385.07966 188.3
[M-H]- 345.10922 179.3
[M+Na-2H]- 367.09117 180.9
[M]+ 346.11595 179.3
[M]- 346.11705 179.3
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