CID 165987264

1-methyl-3-phenyl-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid

Structural Information

Molecular Formula
C13H14O3
SMILES
CC12CC(C1)(C(O2)C3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C13H14O3/c1-12-7-13(8-12,11(14)15)10(16-12)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,14,15)
InChIKey
CNENQROZALCPTG-UHFFFAOYSA-N
Compound name
1-methyl-3-phenyl-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

218.0943 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.10158 151.9
[M+Na]+ 241.08352 158.8
[M-H]- 217.08702 156.2
[M+NH4]+ 236.12812 172.9
[M+K]+ 257.05746 159.4
[M+H-H2O]+ 201.09156 145.4
[M+HCOO]- 263.09250 167.9
[M+CH3COO]- 277.10815 164.3
[M+Na-2H]- 239.06897 159.4
[M]+ 218.09375 165.6
[M]- 218.09485 165.6
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.