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]+ 203.106656 147.5
[M+Na]+ 225.088598 153.3
[M-H]- 201.092104 150.6
[M+NH4]+ 220.133203 166.5
[M+K]+ 241.062538 154.4
[M+H-H2O]+ 185.096640 137.3
[M+HCOO]- 247.097581 161.3
[M+CH3COO]- 261.113231 159.0
[M+Na-2H]- 223.074046 160.8
[M]+ 202.09883142 159.0
[M]- 202.09992858 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.