CID 53722795

2,6-octadienal, 3,6,7-trimethyl-

Structural Information

Molecular Formula

C₁₁H₁₈O

SMILES

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

InChI

InChI=1S/C11H18O/c1-9(2)11(4)6-5-10(3)7-8-12/h7-8H,5-6H2,1-4H3

InChIKey

CIJXIVUHYJAYCO-UHFFFAOYSA-N

Compound name

3,6,7-trimethylocta-2,6-dienal

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 85
Patents: 166.13577 Da
Monoisotopic Mass: 3.7
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	140.7
[M+Na]+	189.12499	146.3
[M-H]-	165.12849	140.6
[M+NH4]+	184.16959	161.4
[M+K]+	205.09893	144.9
[M+H-H2O]+	149.13303	136.1
[M+HCOO]-	211.13397	160.8
[M+CH3COO]-	225.14962	182.8
[M+Na-2H]-	187.11044	141.6
[M]+	166.13522	141.2
[M]-	166.13632	141.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe