CID 16213806

4-butoxy-3-nitrobenzaldehyde

Structural Information

Molecular Formula

C₁₁H₁₃NO₄

SMILES

CCCCOC1=C(C=C(C=C1)C=O)[N+](=O)[O-]

InChI

InChI=1S/C11H13NO4/c1-2-3-6-16-11-5-4-9(8-13)7-10(11)12(14)15/h4-5,7-8H,2-3,6H2,1H3

InChIKey

XWQYYXDQELBGLI-UHFFFAOYSA-N

Compound name

4-butoxy-3-nitrobenzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 223.08446 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]+	224.09174	147.1
[M+Na]+	246.07368	160.1
[M+NH4]+	241.11828	154.3
[M+K]+	262.04762	156.4
[M-H]-	222.07718	149.7
[M+Na-2H]-	244.05913	152.6
[M]+	223.08391	149.5
[M]-	223.08501	149.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe