CID 118180

3-ethyl-3,7-dimethyl-6-octenal

Structural Information

Molecular Formula

C₁₂H₂₂O

SMILES

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

InChI

InChI=1S/C12H22O/c1-5-12(4,9-10-13)8-6-7-11(2)3/h7,10H,5-6,8-9H2,1-4H3

InChIKey

GVQWHUAOSOFGJF-UHFFFAOYSA-N

Compound name

3-ethyl-3,7-dimethyloct-6-enal

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 1
Patents: 182.16707 Da
Monoisotopic Mass: 3.9
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]+	183.174346	146.0
[M+Na]+	205.156288	151.8
[M-H]-	181.159794	145.8
[M+NH4]+	200.200893	166.4
[M+K]+	221.130228	150.1
[M+H-H2O]+	165.164330	141.6
[M+HCOO]-	227.165271	166.1
[M+CH3COO]-	241.180921	186.0
[M+Na-2H]-	203.141736	149.5
[M]+	182.16652142	148.5
[M]-	182.16761858	148.5

Literature stripe

literature stripe

Patent stripe

patents stripe