CID 226337

4-(heptyloxy)-m-anisaldehyde

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]+	251.164166	158.7
[M+Na]+	273.146108	165.6
[M-H]-	249.149614	161.9
[M+NH4]+	268.190713	176.3
[M+K]+	289.120048	163.2
[M+H-H2O]+	233.154150	151.9
[M+HCOO]-	295.155091	182.1
[M+CH3COO]-	309.170741	196.9
[M+Na-2H]-	271.131556	162.3
[M]+	250.15634142	165.2
[M]-	250.15743858	165.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe