CID 137945255

3-(4-chlorophenyl)bicyclo[1.1.1]pentane-1-carboxylic acid

Structural Information

Molecular Formula
C12H11ClO2
SMILES
C1C2(CC1(C2)C(=O)O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C12H11ClO2/c13-9-3-1-8(2-4-9)11-5-12(6-11,7-11)10(14)15/h1-4H,5-7H2,(H,14,15)
InChIKey
DDORVEUZSDLWRI-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)bicyclo[1.1.1]pentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

222.04475 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.052026 154.1
[M+Na]+ 245.033968 160.2
[M-H]- 221.037474 158.7
[M+NH4]+ 240.078573 159.5
[M+K]+ 261.007908 163.0
[M+H-H2O]+ 205.042010 141.5
[M+HCOO]- 267.042951 163.5
[M+CH3COO]- 281.058601 211.8
[M+Na-2H]- 243.019416 160.5
[M]+ 222.04420142 179.9
[M]- 222.04529858 179.9
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

patents stripe