CID 12815111

4958-02-5

Structural Information

Molecular Formula

C₁₂H₁₄O₃

SMILES

C1C(CC1OCC2=CC=CC=C2)C(=O)O

InChI

InChI=1S/C12H14O3/c13-12(14)10-6-11(7-10)15-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,13,14)

InChIKey

YNNOFVDQHAHVFG-UHFFFAOYSA-N

Compound name

3-phenylmethoxycyclobutane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 452
Patents: 206.0943 Da
Monoisotopic Mass: 1.7
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]+	207.10158	141.6
[M+Na]+	229.08352	146.3
[M-H]-	205.08702	146.5
[M+NH4]+	224.12812	153.0
[M+K]+	245.05746	147.5
[M+H-H2O]+	189.09156	130.0
[M+HCOO]-	251.09250	161.7
[M+CH3COO]-	265.10815	186.4
[M+Na-2H]-	227.06897	145.5
[M]+	206.09375	149.7
[M]-	206.09485	149.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe