CID 3052785

Brn 5066308

Structural Information

Molecular Formula
C17H18O3
SMILES
CC1=C(C2(CCCCC2)OC1=O)C(=O)C3=CC=CC=C3
InChI
InChI=1S/C17H18O3/c1-12-14(15(18)13-8-4-2-5-9-13)17(20-16(12)19)10-6-3-7-11-17/h2,4-5,8-9H,3,6-7,10-11H2,1H3
InChIKey
VDAHQJXRSPCMTL-UHFFFAOYSA-N
Compound name
4-benzoyl-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

270.12558 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.13286 162.0
[M+Na]+ 293.11480 168.3
[M-H]- 269.11830 171.2
[M+NH4]+ 288.15940 180.7
[M+K]+ 309.08874 166.0
[M+H-H2O]+ 253.12284 155.4
[M+HCOO]- 315.12378 180.9
[M+CH3COO]- 329.13943 195.7
[M+Na-2H]- 291.10025 164.2
[M]+ 270.12503 159.3
[M]- 270.12613 159.3
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.