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

59
Patents

122.10955 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 123.116826 137.3
[M+Na]+ 145.098768 142.0
[M-H]- 121.102274 139.2
[M+NH4]+ 140.143373 147.5
[M+K]+ 161.072708 142.5
[M+H-H2O]+ 105.106810 134.2
[M+HCOO]- 167.107751 147.6
[M+CH3COO]- 181.123401 217.3
[M+Na-2H]- 143.084216 139.2
[M]+ 122.10900142 136.2
[M]- 122.11009858 136.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe