CID 20744

4629-58-7

Structural Information

Molecular Formula

C₁₄H₁₂N₂O₂

SMILES

C1=CC(=CC=C1C=CC2=CC=C(C=C2)[N+](=O)[O-])N

InChI

InChI=1S/C14H12N2O2/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)16(17)18/h1-10H,15H2

InChIKey

CHIJEKAVDZLCJA-UHFFFAOYSA-N

Compound name

4-[2-(4-nitrophenyl)ethenyl]aniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 324
Patents: 240.08987 Da
Monoisotopic Mass: 3.3
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]+	241.097146	152.7
[M+Na]+	263.079088	159.1
[M-H]-	239.082594	159.1
[M+NH4]+	258.123693	168.7
[M+K]+	279.053028	150.5
[M+H-H2O]+	223.087130	149.7
[M+HCOO]-	285.088071	178.7
[M+CH3COO]-	299.103721	188.2
[M+Na-2H]-	261.064536	159.5
[M]+	240.08932142	149.0
[M]-	240.09041858	149.0

Literature stripe

literature stripe

Patent stripe

patents stripe