CID 226337

4-(heptyloxy)-3-methoxybenzaldehyde

Structural Information

Molecular Formula

C₁₅H₂₂O₃

SMILES

CCCCCCCOC1=C(C=C(C=C1)C=O)OC

InChI

InChI=1S/C15H22O3/c1-3-4-5-6-7-10-18-14-9-8-13(12-16)11-15(14)17-2/h8-9,11-12H,3-7,10H2,1-2H3

InChIKey

ICALILSAQCFUHV-UHFFFAOYSA-N

Compound name

4-heptoxy-3-methoxybenzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 250.15689 Da
Monoisotopic Mass: 4.2
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]+	251.16417	159.1
[M+Na]+	273.14611	171.3
[M+NH4]+	268.19071	166.4
[M+K]+	289.12005	163.7
[M-H]-	249.14961	160.7
[M+Na-2H]-	271.13156	164.5
[M]+	250.15634	161.2
[M]-	250.15744	161.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe