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]+ 219.101576 151.9
[M+Na]+ 241.083518 158.8
[M-H]- 217.087024 156.2
[M+NH4]+ 236.128123 172.9
[M+K]+ 257.057458 159.4
[M+H-H2O]+ 201.091560 145.4
[M+HCOO]- 263.092501 167.9
[M+CH3COO]- 277.108151 164.3
[M+Na-2H]- 239.068966 159.4
[M]+ 218.09375142 165.6
[M]- 218.09484858 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.