CID 117169

3-methyl-4-phenylbutyraldehyde

Structural Information

Molecular Formula

C₁₁H₁₄O

SMILES

CC(CC=O)CC1=CC=CC=C1

InChI

InChI=1S/C11H14O/c1-10(7-8-12)9-11-5-3-2-4-6-11/h2-6,8,10H,7,9H2,1H3

InChIKey

GNQAZNILNLQRJV-UHFFFAOYSA-N

Compound name

3-methyl-4-phenylbutanal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 52
Patents: 162.10446 Da
Monoisotopic Mass: 2.4
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	135.3
[M+Na]+	185.093678	141.9
[M-H]-	161.097184	138.7
[M+NH4]+	180.138283	156.0
[M+K]+	201.067618	140.0
[M+H-H2O]+	145.101720	129.5
[M+HCOO]-	207.102661	158.7
[M+CH3COO]-	221.118311	179.4
[M+Na-2H]-	183.079126	141.3
[M]+	162.10391142	136.1
[M]-	162.10500858	136.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe