CID 673671

329222-84-6

Structural Information

Molecular Formula

C₁₆H₁₅NO₅

SMILES

CC1=CC(=C(C=C1)OCC2=C(C=CC(=C2)C=O)OC)[N+](=O)[O-]

InChI

InChI=1S/C16H15NO5/c1-11-3-5-16(14(7-11)17(19)20)22-10-13-8-12(9-18)4-6-15(13)21-2/h3-9H,10H2,1-2H3

InChIKey

ANVVHXVNYURAKK-UHFFFAOYSA-N

Compound name

4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]benzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 0
Patents: 301.09503 Da
Monoisotopic Mass: 3.0
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]+	302.102306	167.6
[M+Na]+	324.084248	175.2
[M-H]-	300.087754	174.9
[M+NH4]+	319.128853	181.9
[M+K]+	340.058188	168.5
[M+H-H2O]+	284.092290	164.0
[M+HCOO]-	346.093231	193.0
[M+CH3COO]-	360.108881	199.4
[M+Na-2H]-	322.069696	172.9
[M]+	301.09448142	171.2
[M]-	301.09557858	171.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.