CID 5320710

3-hydroxy-3,8-dimethyl-5-(propan-2-ylidene)-1,2,3,3a,4,5,6,8a-octahydroazulen-6-one

Structural Information

Molecular Formula
C15H22O2
SMILES
CC1=CC(=O)C(=C(C)C)CC2C1CCC2(C)O
InChI
InChI=1S/C15H22O2/c1-9(2)12-8-13-11(5-6-15(13,4)17)10(3)7-14(12)16/h7,11,13,17H,5-6,8H2,1-4H3
InChIKey
RHBOHEXDGUVIIY-UHFFFAOYSA-N
Compound name
3-hydroxy-3,8-dimethyl-5-propan-2-ylidene-2,3a,4,8a-tetrahydro-1H-azulen-6-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

44
Patents

234.16199 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.16927 150.9
[M+Na]+ 257.15121 156.8
[M-H]- 233.15471 155.4
[M+NH4]+ 252.19581 172.2
[M+K]+ 273.12515 156.4
[M+H-H2O]+ 217.15925 147.8
[M+HCOO]- 279.16019 167.4
[M+CH3COO]- 293.17584 193.2
[M+Na-2H]- 255.13666 150.8
[M]+ 234.16144 145.8
[M]- 234.16254 145.8
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