CID 4167625

1-methyl-4-(4-nitrobenzylidene)-1,4-dihydropyridine

Structural Information

Molecular Formula

C₁₃H₁₂N₂O₂

SMILES

CN1C=CC(=CC2=CC=C(C=C2)[N+](=O)[O-])C=C1

InChI

InChI=1S/C13H12N2O2/c1-14-8-6-12(7-9-14)10-11-2-4-13(5-3-11)15(16)17/h2-10H,1H3

InChIKey

DRAUPCPPCPEKKF-UHFFFAOYSA-N

Compound name

1-methyl-4-[(4-nitrophenyl)methylidene]pyridine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 228.08987 Da
Monoisotopic Mass: 2.8
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]+	229.097146	149.9
[M+Na]+	251.079088	156.7
[M-H]-	227.082594	155.3
[M+NH4]+	246.123693	165.7
[M+K]+	267.053028	148.8
[M+H-H2O]+	211.087130	146.4
[M+HCOO]-	273.088071	173.2
[M+CH3COO]-	287.103721	184.1
[M+Na-2H]-	249.064536	157.2
[M]+	228.08932142	146.5
[M]-	228.09041858	146.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe