CID 10704173

3-(heptyloxy)benzaldehyde

Structural Information

Molecular Formula

C₁₄H₂₀O₂

SMILES

CCCCCCCOC1=CC=CC(=C1)C=O

InChI

InChI=1S/C14H20O2/c1-2-3-4-5-6-10-16-14-9-7-8-13(11-14)12-15/h7-9,11-12H,2-6,10H2,1H3

InChIKey

KROMBKWOHQBNBR-UHFFFAOYSA-N

Compound name

3-heptoxybenzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 220.14633 Da
Monoisotopic Mass: 4.5
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]+	221.153606	151.6
[M+Na]+	243.135548	158.1
[M-H]-	219.139054	154.6
[M+NH4]+	238.180153	170.2
[M+K]+	259.109488	155.4
[M+H-H2O]+	203.143590	145.0
[M+HCOO]-	265.144531	175.2
[M+CH3COO]-	279.160181	190.8
[M+Na-2H]-	241.120996	156.4
[M]+	220.14578142	155.9
[M]-	220.14687858	155.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe