CID 70988

4-butylbenzaldehyde

Structural Information

Molecular Formula

C₁₁H₁₄O

SMILES

CCCCC1=CC=C(C=C1)C=O

InChI

InChI=1S/C11H14O/c1-2-3-4-10-5-7-11(9-12)8-6-10/h5-9H,2-4H2,1H3

InChIKey

ARIREUPIXAKDAY-UHFFFAOYSA-N

Compound name

4-butylbenzaldehyde

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 2458
Patents: 162.10446 Da
Monoisotopic Mass: 3.2
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]+	163.111736	134.1
[M+Na]+	185.093678	142.0
[M-H]-	161.097184	137.8
[M+NH4]+	180.138283	155.2
[M+K]+	201.067618	139.6
[M+H-H2O]+	145.101720	128.5
[M+HCOO]-	207.102661	158.5
[M+CH3COO]-	221.118311	179.7
[M+Na-2H]-	183.079126	140.8
[M]+	162.10391142	136.0
[M]-	162.10500858	136.0

Literature stripe

literature stripe

Patent stripe

patents stripe