CID 6365629

2-allyl-2-ethylhex-3-enal

Structural Information

Molecular Formula

C₁₁H₁₈O

SMILES

CC/C=C/C(CC)(CC=C)C=O

InChI

InChI=1S/C11H18O/c1-4-7-9-11(6-3,10-12)8-5-2/h5,7,9-10H,2,4,6,8H2,1,3H3/b9-7+

InChIKey

AGRIFDATABVSAA-VQHVLOKHSA-N

Compound name

(E)-2-ethyl-2-prop-2-enylhex-3-enal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 166.13577 Da
Monoisotopic Mass: 3.0
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]+	167.14305	139.7
[M+Na]+	189.12499	146.4
[M-H]-	165.12849	139.7
[M+NH4]+	184.16959	160.7
[M+K]+	205.09893	144.0
[M+H-H2O]+	149.13303	135.5
[M+HCOO]-	211.13397	161.3
[M+CH3COO]-	225.14962	181.2
[M+Na-2H]-	187.11044	145.1
[M]+	166.13522	141.8
[M]-	166.13632	141.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe