CID 3076977

Brn 4274380

Structural Information

Molecular Formula
C18H21N3O6
SMILES
CCONC(=O)C1=C(NC(=C(C1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC)C)C
InChI
InChI=1S/C18H21N3O6/c1-5-27-20-17(22)14-10(2)19-11(3)15(18(23)26-4)16(14)12-7-6-8-13(9-12)21(24)25/h6-9,16,19H,5H2,1-4H3,(H,20,22)
InChIKey
HLYFDJPBVXAUBJ-UHFFFAOYSA-N
Compound name
methyl 5-(ethoxycarbamoyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

375.14304 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.15032 185.5
[M+Na]+ 398.13226 190.1
[M-H]- 374.13576 189.7
[M+NH4]+ 393.17686 194.3
[M+K]+ 414.10620 183.5
[M+H-H2O]+ 358.14030 181.0
[M+HCOO]- 420.14124 205.3
[M+CH3COO]- 434.15689 213.7
[M+Na-2H]- 396.11771 187.0
[M]+ 375.14249 185.8
[M]- 375.14359 185.8
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

No patent data available for this compound.