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]+ 239.04695 151.3
[M+Na]+ 261.02889 159.7
[M-H]- 237.03239 155.6
[M+NH4]+ 256.07349 172.4
[M+K]+ 277.00283 158.5
[M+H-H2O]+ 221.03693 145.7
[M+HCOO]- 283.03787 163.5
[M+CH3COO]- 297.05352 163.9
[M+Na-2H]- 259.01434 159.1
[M]+ 238.03912 166.6
[M]- 238.04022 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.