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

61
Patents

122.10955 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 123.11683 137.3
[M+Na]+ 145.09877 142.0
[M-H]- 121.10227 139.2
[M+NH4]+ 140.14337 147.5
[M+K]+ 161.07271 142.5
[M+H-H2O]+ 105.10681 134.2
[M+HCOO]- 167.10775 147.6
[M+CH3COO]- 181.12340 217.3
[M+Na-2H]- 143.08422 139.2
[M]+ 122.10900 136.2
[M]- 122.11010 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