CID 165578367

4-(4-chlorophenyl)-2-oxabicyclo[2.1.1]hexane-5-carboxylic acid

Structural Information

Molecular Formula
C12H11ClO3
SMILES
C1C2C(C1(CO2)C3=CC=C(C=C3)Cl)C(=O)O
InChI
InChI=1S/C12H11ClO3/c13-8-3-1-7(2-4-8)12-5-9(16-6-12)10(12)11(14)15/h1-4,9-10H,5-6H2,(H,14,15)
InChIKey
XOCKEHIYWNTISS-UHFFFAOYSA-N
Compound name
4-(4-chlorophenyl)-2-oxabicyclo[2.1.1]hexane-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

238.03967 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.04695 149.8
[M+Na]+ 261.02889 157.8
[M-H]- 237.03239 154.0
[M+NH4]+ 256.07349 169.3
[M+K]+ 277.00283 157.2
[M+H-H2O]+ 221.03693 144.0
[M+HCOO]- 283.03787 161.9
[M+CH3COO]- 297.05352 162.4
[M+Na-2H]- 259.01434 156.1
[M]+ 238.03912 165.1
[M]- 238.04022 165.1
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.