CID 15670518

114672-02-5

Structural Information

Molecular Formula

C₁₂H₁₄O₂

SMILES

C1CC(C1)(CC2=CC=CC=C2)C(=O)O

InChI

InChI=1S/C12H14O2/c13-11(14)12(7-4-8-12)9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,13,14)

InChIKey

HMKZTNDNIPVLQW-UHFFFAOYSA-N

Compound name

1-benzylcyclobutane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 42
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	141.5
[M+Na]+	213.08860	146.5
[M-H]-	189.09210	146.6
[M+NH4]+	208.13320	155.4
[M+K]+	229.06254	147.1
[M+H-H2O]+	173.09664	131.1
[M+HCOO]-	235.09758	161.5
[M+CH3COO]-	249.11323	182.9
[M+Na-2H]-	211.07405	147.0
[M]+	190.09883	148.2
[M]-	190.09993	148.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe