CID 89233

Methyl cyclopentylphenylglycolate

Structural Information

Molecular Formula

C₁₄H₁₈O₃

SMILES

COC(=O)C(C1CCCC1)(C2=CC=CC=C2)O

InChI

InChI=1S/C14H18O3/c1-17-13(15)14(16,12-9-5-6-10-12)11-7-3-2-4-8-11/h2-4,7-8,12,16H,5-6,9-10H2,1H3

InChIKey

FGMUSNHTKNGVQD-UHFFFAOYSA-N

Compound name

methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 144
Patents: 234.1256 Da
Monoisotopic Mass: 2.8
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]+	235.132876	154.5
[M+Na]+	257.114818	158.8
[M-H]-	233.118324	159.1
[M+NH4]+	252.159423	172.8
[M+K]+	273.088758	156.7
[M+H-H2O]+	217.122860	148.4
[M+HCOO]-	279.123801	173.5
[M+CH3COO]-	293.139451	185.8
[M+Na-2H]-	255.100266	157.3
[M]+	234.12505142	152.0
[M]-	234.12614858	152.0

Literature stripe

literature stripe

Patent stripe

patents stripe