CID 6365579

Einecs 263-788-7

Structural Information

Molecular Formula

C₁₅H₂₀O

SMILES

CC/C=C/C(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/b11-5+

InChIKey

XSPPJSHOBSWMEE-VZUCSPMQSA-N

Compound name

(E)-2-benzyl-2-ethylhex-3-enal

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 5
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]+	217.158686	152.3
[M+Na]+	239.140628	158.4
[M-H]-	215.144134	155.3
[M+NH4]+	234.185233	171.1
[M+K]+	255.114568	154.7
[M+H-H2O]+	199.148670	146.4
[M+HCOO]-	261.149611	174.1
[M+CH3COO]-	275.165261	189.5
[M+Na-2H]-	237.126076	158.1
[M]+	216.15086142	154.0
[M]-	216.15195858	154.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe