CID 4485

Nifedipine

Structural Information

Molecular Formula
C17H18N2O6
SMILES
CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC
InChI
InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3
InChIKey
HYIMSNHJOBLJNT-UHFFFAOYSA-N
Compound name
dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

16358
References

114700
Patents

346.1165 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.12378 177.3
[M+Na]+ 369.10572 183.4
[M-H]- 345.10922 181.9
[M+NH4]+ 364.15032 187.7
[M+K]+ 385.07966 176.9
[M+H-H2O]+ 329.11376 173.5
[M+HCOO]- 391.11470 196.5
[M+CH3COO]- 405.13035 205.6
[M+Na-2H]- 367.09117 178.7
[M]+ 346.11595 178.1
[M]- 346.11705 178.1
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

No patent data available for this compound.