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	152.3
[M+Na]+	239.14063	158.4
[M-H]-	215.14413	155.3
[M+NH4]+	234.18523	171.1
[M+K]+	255.11457	154.7
[M+H-H2O]+	199.14867	146.4
[M+HCOO]-	261.14961	174.1
[M+CH3COO]-	275.16526	189.5
[M+Na-2H]-	237.12608	158.1
[M]+	216.15086	154.0
[M]-	216.15196	154.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe