CID 165578368

2167991-21-9

Structural Information

Molecular Formula
C12H11ClO3
SMILES
C1C2C(C1(CO2)C3=CC(=CC=C3)Cl)C(=O)O
InChI
InChI=1S/C12H11ClO3/c13-8-3-1-2-7(4-8)12-5-9(16-6-12)10(12)11(14)15/h1-4,9-10H,5-6H2,(H,14,15)
InChIKey
SHXOYRITGFGJGT-UHFFFAOYSA-N
Compound name
4-(3-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]+ 239.046946 149.8
[M+Na]+ 261.028888 157.8
[M-H]- 237.032394 154.0
[M+NH4]+ 256.073493 169.3
[M+K]+ 277.002828 157.2
[M+H-H2O]+ 221.036930 144.0
[M+HCOO]- 283.037871 161.9
[M+CH3COO]- 297.053521 162.4
[M+Na-2H]- 259.014336 156.1
[M]+ 238.03912142 165.1
[M]- 238.04021858 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.