CID 527744

3-methyl-1,5-cyclooctadiene

Structural Information

Molecular Formula

C₉H₁₄

SMILES

CC1CC=CCCC=C1

InChI

InChI=1S/C9H14/c1-9-7-5-3-2-4-6-8-9/h3,5-6,8-9H,2,4,7H2,1H3

InChIKey

WEPNHFXHEPXGAL-UHFFFAOYSA-N

Compound name

3-methylcycloocta-1,5-diene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 57
Patents: 122.10955 Da
Monoisotopic Mass: 3.1
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]+	123.11683	133.7
[M+Na]+	145.09877	137.9
[M+NH4]+	140.14337	137.1
[M+K]+	161.07271	137.2
[M-H]-	121.10227	134.9
[M+Na-2H]-	143.08422	138.0
[M]+	122.10900	134.6
[M]-	122.11010	134.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe