CID 61401

Citronellyloxyacetaldehyde

Structural Information

Molecular Formula

C₁₂H₂₂O₂

SMILES

CC(CCC=C(C)C)CCOCC=O

InChI

InChI=1S/C12H22O2/c1-11(2)5-4-6-12(3)7-9-14-10-8-13/h5,8,12H,4,6-7,9-10H2,1-3H3

InChIKey

LMETVDMCIJNNKH-UHFFFAOYSA-N

Compound name

2-(3,7-dimethyloct-6-enoxy)acetaldehyde

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 10446
Patents: 198.16199 Da
Monoisotopic Mass: 3.3
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]+	199.16927	149.8
[M+Na]+	221.15121	158.7
[M+NH4]+	216.19581	156.3
[M+K]+	237.12515	152.8
[M-H]-	197.15471	148.3
[M+Na-2H]-	219.13666	151.5
[M]+	198.16144	150.3
[M]-	198.16254	150.3

Literature stripe

literature stripe

Patent stripe

patents stripe