CID 23295038

50921-38-5

Structural Information

Molecular Formula

C₁₂H₁₄O₂

SMILES

CC1=CC=C(C=C1)C2(CCC2)C(=O)O

InChI

InChI=1S/C12H14O2/c1-9-3-5-10(6-4-9)12(11(13)14)7-2-8-12/h3-6H,2,7-8H2,1H3,(H,13,14)

InChIKey

GFNPCJCIUWSWIV-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 190.09938 Da
Monoisotopic Mass: 2.6
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]+	191.10666	141.0
[M+Na]+	213.08860	147.0
[M-H]-	189.09210	146.5
[M+NH4]+	208.13320	155.3
[M+K]+	229.06254	147.6
[M+H-H2O]+	173.09664	131.0
[M+HCOO]-	235.09758	161.0
[M+CH3COO]-	249.11323	184.0
[M+Na-2H]-	211.07405	145.9
[M]+	190.09883	148.2
[M]-	190.09993	148.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe