CID 3070527

Brn 5085555

Structural Information

Molecular Formula
C18H20O3
SMILES
CC1=CC=CC=C1C(=O)C2=C(C(=O)OC23CCCCC3)C
InChI
InChI=1S/C18H20O3/c1-12-8-4-5-9-14(12)16(19)15-13(2)17(20)21-18(15)10-6-3-7-11-18/h4-5,8-9H,3,6-7,10-11H2,1-2H3
InChIKey
BIJHQNKPYGQNHJ-UHFFFAOYSA-N
Compound name
3-methyl-4-(2-methylbenzoyl)-1-oxaspiro[4.5]dec-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

284.14124 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.14852 166.3
[M+Na]+ 307.13046 178.6
[M+NH4]+ 302.17506 176.1
[M+K]+ 323.10440 172.0
[M-H]- 283.13396 172.1
[M+Na-2H]- 305.11591 173.4
[M]+ 284.14069 169.8
[M]- 284.14179 169.8
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.