CID 165482792

5-phenyl-3-oxabicyclo[3.1.1]heptane-1-carbaldehyde

Structural Information

Molecular Formula
C13H14O2
SMILES
C1C2(CC1(COC2)C3=CC=CC=C3)C=O
InChI
InChI=1S/C13H14O2/c14-8-12-6-13(7-12,10-15-9-12)11-4-2-1-3-5-11/h1-5,8H,6-7,9-10H2
InChIKey
JUFKAQRJLLXXQW-UHFFFAOYSA-N
Compound name
5-phenyl-3-oxabicyclo[3.1.1]heptane-1-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

202.09938 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.10666 147.5
[M+Na]+ 225.08860 153.3
[M-H]- 201.09210 150.6
[M+NH4]+ 220.13320 166.5
[M+K]+ 241.06254 154.4
[M+H-H2O]+ 185.09664 137.3
[M+HCOO]- 247.09758 161.3
[M+CH3COO]- 261.11323 159.0
[M+Na-2H]- 223.07405 160.8
[M]+ 202.09883 159.0
[M]- 202.09993 159.0
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.