CID 3070526

Brn 5081573

Structural Information

Molecular Formula
C18H20O3
SMILES
CC1=CC=C(C=C1)C(=O)C2=C(C(=O)OC23CCCCC3)C
InChI
InChI=1S/C18H20O3/c1-12-6-8-14(9-7-12)16(19)15-13(2)17(20)21-18(15)10-4-3-5-11-18/h6-9H,3-5,10-11H2,1-2H3
InChIKey
XQBZIAXHWIZAIY-UHFFFAOYSA-N
Compound name
3-methyl-4-(4-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 165.8
[M+Na]+ 307.13046 172.6
[M-H]- 283.13396 175.2
[M+NH4]+ 302.17506 184.2
[M+K]+ 323.10440 170.0
[M+H-H2O]+ 267.13850 159.2
[M+HCOO]- 329.13944 184.3
[M+CH3COO]- 343.15509 199.9
[M+Na-2H]- 305.11591 166.8
[M]+ 284.14069 163.9
[M]- 284.14179 163.9
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.