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

67
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 177.1
[M+Na]+ 369.10572 182.7
[M-H]- 345.10922 180.2
[M+NH4]+ 364.15032 186.7
[M+K]+ 385.07966 175.4
[M+H-H2O]+ 329.11376 173.5
[M+HCOO]- 391.11470 194.8
[M+CH3COO]- 405.13035 203.8
[M+Na-2H]- 367.09117 178.1
[M]+ 346.11595 176.1
[M]- 346.11705 176.1
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