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

75
Patents

346.1165 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.123776 177.1
[M+Na]+ 369.105718 182.7
[M-H]- 345.109224 180.2
[M+NH4]+ 364.150323 186.7
[M+K]+ 385.079658 175.4
[M+H-H2O]+ 329.113760 173.5
[M+HCOO]- 391.114701 194.8
[M+CH3COO]- 405.130351 203.8
[M+Na-2H]- 367.091166 178.1
[M]+ 346.11595142 176.1
[M]- 346.11704858 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