CID 11228836

138139-82-9

Structural Information

Molecular Formula

C₉H₁₂O

SMILES

CC(C)(C)C#C/C=C/C=O

InChI

InChI=1S/C9H12O/c1-9(2,3)7-5-4-6-8-10/h4,6,8H,1-3H3/b6-4+

InChIKey

ITSLKJVPPOREBI-GQCTYLIASA-N

Compound name

(E)-6,6-dimethylhept-2-en-4-ynal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 27
Patents: 136.08882 Da
Monoisotopic Mass: 2.2
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]+	137.09610	130.8
[M+Na]+	159.07804	141.2
[M+NH4]+	154.12264	134.9
[M+K]+	175.05198	132.6
[M-H]-	135.08154	122.0
[M+Na-2H]-	157.06349	131.9
[M]+	136.08827	128.9
[M]-	136.08937	128.9

Literature stripe

literature stripe

Patent stripe

patents stripe