CID 3017375

63007-28-3

Structural Information

Molecular Formula

C₁₅H₂₀O

SMILES

CCC=CC(CC)(CC1=CC=CC=C1)C=O

InChI

InChI=1S/C15H20O/c1-3-5-11-15(4-2,13-16)12-14-9-7-6-8-10-14/h5-11,13H,3-4,12H2,1-2H3

InChIKey

XSPPJSHOBSWMEE-UHFFFAOYSA-N

Compound name

2-benzyl-2-ethylhex-3-enal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 216.15141 Da
Monoisotopic Mass: 3.8
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]+	217.15869	153.4
[M+Na]+	239.14063	165.6
[M+NH4]+	234.18523	161.4
[M+K]+	255.11457	157.6
[M-H]-	215.14413	155.1
[M+Na-2H]-	237.12608	159.9
[M]+	216.15086	155.7
[M]-	216.15196	155.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe