CID 23290

4-pentylbenzaldehyde

Structural Information

Molecular Formula

C₁₂H₁₆O

SMILES

CCCCCC1=CC=C(C=C1)C=O

InChI

InChI=1S/C12H16O/c1-2-3-4-5-11-6-8-12(10-13)9-7-11/h6-10H,2-5H2,1H3

InChIKey

NQVZPRUSNWNSQH-UHFFFAOYSA-N

Compound name

4-pentylbenzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 281
Patents: 176.12012 Da
Monoisotopic Mass: 3.5
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]+	177.12740	139.7
[M+Na]+	199.10934	153.2
[M+NH4]+	194.15394	148.8
[M+K]+	215.08328	145.0
[M-H]-	175.11284	142.5
[M+Na-2H]-	197.09479	147.1
[M]+	176.11957	142.5
[M]-	176.12067	142.5

Literature stripe

literature stripe

Patent stripe

patents stripe