CID 3070534

Brn 5081597

Structural Information

Molecular Formula
C18H22O3
SMILES
CC1=CC=C(C=C1)C(C2=C(C(=O)OC23CCCCC3)C)O
InChI
InChI=1S/C18H22O3/c1-12-6-8-14(9-7-12)16(19)15-13(2)17(20)21-18(15)10-4-3-5-11-18/h6-9,16,19H,3-5,10-11H2,1-2H3
InChIKey
SQLNMIQIOMBGFP-UHFFFAOYSA-N
Compound name
4-[hydroxy-(4-methylphenyl)methyl]-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.1569 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.16418 167.6
[M+Na]+ 309.14612 179.3
[M+NH4]+ 304.19072 177.3
[M+K]+ 325.12006 173.0
[M-H]- 285.14962 173.2
[M+Na-2H]- 307.13157 174.2
[M]+ 286.15635 170.9
[M]- 286.15745 170.9
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

No patent data available for this compound.