CID 207406

Brn 2054980

Structural Information

Molecular Formula

C₁₄H₁₈O₄

SMILES

CCCC(=O)C1=CC=C(C=C1)OC(C)(C)C(=O)O

InChI

InChI=1S/C14H18O4/c1-4-5-12(15)10-6-8-11(9-7-10)18-14(2,3)13(16)17/h6-9H,4-5H2,1-3H3,(H,16,17)

InChIKey

WYKLBLPNIRXWNC-UHFFFAOYSA-N

Compound name

2-(4-butanoylphenoxy)-2-methylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 250.12051 Da
Monoisotopic Mass: 2.5
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]+	251.12779	156.3
[M+Na]+	273.10973	162.3
[M-H]-	249.11323	158.4
[M+NH4]+	268.15433	172.7
[M+K]+	289.08367	160.8
[M+H-H2O]+	233.11777	150.5
[M+HCOO]-	295.11871	175.4
[M+CH3COO]-	309.13436	193.4
[M+Na-2H]-	271.09518	159.2
[M]+	250.11996	159.2
[M]-	250.12106	159.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe