CID 11094698

4058-56-4

Structural Information

Molecular Formula

C₉H₁₄O

SMILES

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

InChI

InChI=1S/C9H14O/c1-8(2)5-6-9(3,4)7-10/h6-7H,1-4H3

InChIKey

GXEWBIQPHGAUNV-UHFFFAOYSA-N

Compound name

2,2,5-trimethylhexa-3,4-dienal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 138.10446 Da
Monoisotopic Mass: 1.9
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]+	139.11174	130.2
[M+Na]+	161.09368	137.7
[M-H]-	137.09718	130.8
[M+NH4]+	156.13828	152.4
[M+K]+	177.06762	136.3
[M+H-H2O]+	121.10172	126.6
[M+HCOO]-	183.10266	151.5
[M+CH3COO]-	197.11831	175.2
[M+Na-2H]-	159.07913	135.5
[M]+	138.10391	130.9
[M]-	138.10501	130.9

Literature stripe

literature stripe

Patent stripe

patents stripe