CID 47875

66227-09-6

Structural Information

Molecular Formula

C₁₅H₂₂O₃

SMILES

CCCOC(=O)COC1=CC=CC(=C1)C(C)(C)C

InChI

InChI=1S/C15H22O3/c1-5-9-17-14(16)11-18-13-8-6-7-12(10-13)15(2,3)4/h6-8,10H,5,9,11H2,1-4H3

InChIKey

PFIYGPDMTJWGJV-UHFFFAOYSA-N

Compound name

propyl 2-(3-tert-butylphenoxy)acetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 94
Patents: 250.15689 Da
Monoisotopic Mass: 4.2
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]+	251.164166	159.7
[M+Na]+	273.146108	166.1
[M-H]-	249.149614	163.1
[M+NH4]+	268.190713	177.4
[M+K]+	289.120048	164.7
[M+H-H2O]+	233.154150	153.6
[M+HCOO]-	295.155091	180.7
[M+CH3COO]-	309.170741	195.6
[M+Na-2H]-	271.131556	163.7
[M]+	250.15634142	164.7
[M]-	250.15743858	164.7

Literature stripe

literature stripe

Patent stripe

patents stripe