CID 363563

Nsc628527

Structural Information

Molecular Formula
C17H10O2
SMILES
C1=CC=C(C=C1)C2=C3C=CC(=O)C4=C3C(=CC=C4)O2
InChI
InChI=1S/C17H10O2/c18-14-10-9-13-16-12(14)7-4-8-15(16)19-17(13)11-5-2-1-3-6-11/h1-10H
InChIKey
OIBPBAHSVWNURP-UHFFFAOYSA-N
Compound name
3-phenyl-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),3,5,8(12),9-pentaen-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

246.06808 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.07536 151.4
[M+Na]+ 269.05730 162.6
[M-H]- 245.06080 161.1
[M+NH4]+ 264.10190 171.7
[M+K]+ 285.03124 158.5
[M+H-H2O]+ 229.06534 144.7
[M+HCOO]- 291.06628 174.9
[M+CH3COO]- 305.08193 165.9
[M+Na-2H]- 267.04275 160.0
[M]+ 246.06753 155.6
[M]- 246.06863 155.6
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.