CID 3085740

5-butylbicyclo(4.3.0)non-1-en-3-one

Structural Information

Molecular Formula
C13H20O
SMILES
CCCC[C@H]1CC(=O)C=C2[C@@H]1CCC2
InChI
InChI=1S/C13H20O/c1-2-3-5-10-8-12(14)9-11-6-4-7-13(10)11/h9-10,13H,2-8H2,1H3/t10-,13+/m0/s1
InChIKey
JYVGLOXGSKZBJO-GXFFZTMASA-N
Compound name
(7S,7aR)-7-butyl-1,2,3,6,7,7a-hexahydroinden-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

192.15141 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.15869 145.6
[M+Na]+ 215.14063 151.8
[M-H]- 191.14413 149.3
[M+NH4]+ 210.18523 168.3
[M+K]+ 231.11457 148.7
[M+H-H2O]+ 175.14867 140.3
[M+HCOO]- 237.14961 165.5
[M+CH3COO]- 251.16526 185.3
[M+Na-2H]- 213.12608 148.0
[M]+ 192.15086 143.6
[M]- 192.15196 143.6
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