CID 129856407

6-phenyloxan-3-one

Structural Information

Molecular Formula
C11H12O2
SMILES
C1CC(=O)COC1C2=CC=CC=C2
InChI
InChI=1S/C11H12O2/c12-10-6-7-11(13-8-10)9-4-2-1-3-5-9/h1-5,11H,6-8H2
InChIKey
XTLBMAWINLQIAX-UHFFFAOYSA-N
Compound name
6-phenyloxan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

176.08372 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.090996 135.5
[M+Na]+ 199.072938 141.6
[M-H]- 175.076444 142.4
[M+NH4]+ 194.117543 154.0
[M+K]+ 215.046878 140.6
[M+H-H2O]+ 159.080980 128.9
[M+HCOO]- 221.081921 156.4
[M+CH3COO]- 235.097571 178.3
[M+Na-2H]- 197.058386 142.5
[M]+ 176.08317142 132.4
[M]- 176.08426858 132.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.