CID 644449

1-(3-chlorophenyl)cyclobutanecarboxylic acid

Structural Information

Molecular Formula
C11H11ClO2
SMILES
C1CC(C1)(C2=CC(=CC=C2)Cl)C(=O)O
InChI
InChI=1S/C11H11ClO2/c12-9-4-1-3-8(7-9)11(10(13)14)5-2-6-11/h1,3-4,7H,2,5-6H2,(H,13,14)
InChIKey
RCVMSQRTMODMHH-UHFFFAOYSA-N
Compound name
1-(3-chlorophenyl)cyclobutane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

12
Patents

210.04475 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.052026 138.9
[M+Na]+ 233.033968 146.3
[M-H]- 209.037474 144.3
[M+NH4]+ 228.078573 153.4
[M+K]+ 249.007908 145.0
[M+H-H2O]+ 193.042010 129.9
[M+HCOO]- 255.042951 155.0
[M+CH3COO]- 269.058601 184.8
[M+Na-2H]- 231.019416 144.2
[M]+ 210.04420142 147.7
[M]- 210.04529858 147.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe