CID 3860435

Isokobusone

Structural Information

Molecular Formula
C14H22O2
SMILES
CC1(CC2C1CCC(=C)C(CCC2=O)O)C
InChI
InChI=1S/C14H22O2/c1-9-4-5-11-10(8-14(11,2)3)13(16)7-6-12(9)15/h10-12,15H,1,4-8H2,2-3H3
InChIKey
BSFUDCIRZBAPDS-UHFFFAOYSA-N
Compound name
5-hydroxy-10,10-dimethyl-6-methylidenebicyclo[7.2.0]undecan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

26
Patents

222.16199 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.16927 149.6
[M+Na]+ 245.15121 160.9
[M-H]- 221.15471 153.7
[M+NH4]+ 240.19581 154.1
[M+K]+ 261.12515 155.6
[M+H-H2O]+ 205.15925 145.8
[M+HCOO]- 267.16019 155.6
[M+CH3COO]- 281.17584 157.1
[M+Na-2H]- 243.13666 160.0
[M]+ 222.16144 154.8
[M]- 222.16254 154.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe