CID 23290

6853-57-2

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: 307
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]+	177.127396	138.8
[M+Na]+	199.109338	146.3
[M-H]-	175.112844	142.3
[M+NH4]+	194.153943	159.4
[M+K]+	215.083278	143.6
[M+H-H2O]+	159.117380	133.0
[M+HCOO]-	221.118321	162.9
[M+CH3COO]-	235.133971	182.8
[M+Na-2H]-	197.094786	144.9
[M]+	176.11957142	141.0
[M]-	176.12066858	141.0

Literature stripe

literature stripe

Patent stripe

patents stripe