CID 14583

1209-31-0

Structural Information

Molecular Formula

C₁₃H₁₆O₃

SMILES

COC(=O)C(C1CCC1)(C2=CC=CC=C2)O

InChI

InChI=1S/C13H16O3/c1-16-12(14)13(15,11-8-5-9-11)10-6-3-2-4-7-10/h2-4,6-7,11,15H,5,8-9H2,1H3

InChIKey

YXPHFWYCSAYUAB-UHFFFAOYSA-N

Compound name

methyl 2-cyclobutyl-2-hydroxy-2-phenylacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 220.10994 Da
Monoisotopic Mass: 2.3
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]+	221.117216	147.0
[M+Na]+	243.099158	150.9
[M-H]-	219.102664	151.7
[M+NH4]+	238.143763	157.8
[M+K]+	259.073098	152.3
[M+H-H2O]+	203.107200	135.6
[M+HCOO]-	265.108141	165.3
[M+CH3COO]-	279.123791	187.9
[M+Na-2H]-	241.084606	151.8
[M]+	220.10939142	154.6
[M]-	220.11048858	154.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe