CID 129629044

Nifedipin al

Structural Information

Molecular Formula

C₁₈H₁₈N₂O₇

SMILES

CC1=C(C(C(=C(N1C=O)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC

InChI

InChI=1S/C18H18N2O7/c1-10-14(17(22)26-3)16(12-7-5-6-8-13(12)20(24)25)15(18(23)27-4)11(2)19(10)9-21/h5-9,16H,1-4H3

InChIKey

AKAMYXORIDGRTF-UHFFFAOYSA-N

Compound name

dimethyl 1-formyl-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 374.1114 Da
Monoisotopic Mass: 1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	375.118676	182.6
[M+Na]+	397.100618	189.6
[M-H]-	373.104124	188.7
[M+NH4]+	392.145223	192.6
[M+K]+	413.074558	183.9
[M+H-H2O]+	357.108660	178.4
[M+HCOO]-	419.109601	203.2
[M+CH3COO]-	433.125251	213.7
[M+Na-2H]-	395.086066	183.6
[M]+	374.11085142	186.6
[M]-	374.11194858	186.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.