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]+ 285.148516 165.8
[M+Na]+ 307.130458 172.6
[M-H]- 283.133964 175.2
[M+NH4]+ 302.175063 184.2
[M+K]+ 323.104398 170.0
[M+H-H2O]+ 267.138500 159.2
[M+HCOO]- 329.139441 184.3
[M+CH3COO]- 343.155091 199.9
[M+Na-2H]- 305.115906 166.8
[M]+ 284.14069142 163.9
[M]- 284.14178858 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.