CID 602761

50921-39-6

Structural Information

Molecular Formula

C₁₁H₁₁ClO₂

SMILES

C1CC(C1)(C2=CC=C(C=C2)Cl)C(=O)O

InChI

InChI=1S/C11H11ClO2/c12-9-4-2-8(3-5-9)11(10(13)14)6-1-7-11/h2-5H,1,6-7H2,(H,13,14)

InChIKey

XYSRHOKREWGGFE-UHFFFAOYSA-N

Compound name

1-(4-chlorophenyl)cyclobutane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 355
Patents: 210.04475 Da
Monoisotopic Mass: 2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	211.05203	138.9
[M+Na]+	233.03397	146.3
[M-H]-	209.03747	144.3
[M+NH4]+	228.07857	153.4
[M+K]+	249.00791	145.0
[M+H-H2O]+	193.04201	129.9
[M+HCOO]-	255.04295	155.0
[M+CH3COO]-	269.05860	184.8
[M+Na-2H]-	231.01942	144.2
[M]+	210.04420	147.7
[M]-	210.04530	147.7

Literature stripe

literature stripe

Patent stripe

patents stripe