CID 170813

49763-69-1

Structural Information

Molecular Formula

C₁₃H₁₈O

SMILES

CCCCCCC1=CC=C(C=C1)C=O

InChI

InChI=1S/C13H18O/c1-2-3-4-5-6-12-7-9-13(11-14)10-8-12/h7-11H,2-6H2,1H3

InChIKey

KRNAJRBXIMJEFF-UHFFFAOYSA-N

Compound name

4-hexylbenzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 283
Patents: 190.13577 Da
Monoisotopic Mass: 4.1
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]+	191.14305	143.5
[M+Na]+	213.12499	150.5
[M-H]-	189.12849	146.8
[M+NH4]+	208.16959	163.5
[M+K]+	229.09893	147.6
[M+H-H2O]+	173.13303	137.5
[M+HCOO]-	235.13397	167.3
[M+CH3COO]-	249.14962	185.8
[M+Na-2H]-	211.11044	149.0
[M]+	190.13522	146.1
[M]-	190.13632	146.1

Literature stripe

literature stripe

Patent stripe

patents stripe