CID 108355

3,7-dimethyl-3,6-octadienal

Structural Information

Molecular Formula

C₁₀H₁₆O

SMILES

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

InChI

InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5-6,8H,4,7H2,1-3H3

InChIKey

OJLMARCQPSGYNE-UHFFFAOYSA-N

Compound name

3,7-dimethylocta-3,6-dienal

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 234
Patents: 152.12012 Da
Monoisotopic Mass: 2.9
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]+	153.12740	136.1
[M+Na]+	175.10934	142.4
[M-H]-	151.11284	136.1
[M+NH4]+	170.15394	157.5
[M+K]+	191.08328	140.7
[M+H-H2O]+	135.11738	131.6
[M+HCOO]-	197.11832	157.6
[M+CH3COO]-	211.13397	178.9
[M+Na-2H]-	173.09479	138.8
[M]+	152.11957	136.9
[M]-	152.12067	136.9

Literature stripe

literature stripe

Patent stripe

patents stripe