CID 170913547

1-(4-chlorophenyl)-2-oxabicyclo(2.1.1)hexane-4-carboxylic acid

Structural Information

Molecular Formula
C12H11ClO3
SMILES
C1C2(CC1(OC2)C3=CC=C(C=C3)Cl)C(=O)O
InChI
InChI=1S/C12H11ClO3/c13-9-3-1-8(2-4-9)12-5-11(6-12,7-16-12)10(14)15/h1-4H,5-7H2,(H,14,15)
InChIKey
HECKWLALRUUAPC-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

238.03967 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.046946 151.3
[M+Na]+ 261.028888 159.7
[M-H]- 237.032394 155.6
[M+NH4]+ 256.073493 172.4
[M+K]+ 277.002828 158.5
[M+H-H2O]+ 221.036930 145.7
[M+HCOO]- 283.037871 163.5
[M+CH3COO]- 297.053521 163.9
[M+Na-2H]- 259.014336 159.1
[M]+ 238.03912142 166.6
[M]- 238.04021858 166.6
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.