CID 28937766

1039931-72-0

Structural Information

Molecular Formula

C₁₃H₁₆O₄

SMILES

COC1=CC=CC=C1C2(CCOCC2)C(=O)O

InChI

InChI=1S/C13H16O4/c1-16-11-5-3-2-4-10(11)13(12(14)15)6-8-17-9-7-13/h2-5H,6-9H2,1H3,(H,14,15)

InChIKey

KHVYTMKXKQRQFG-UHFFFAOYSA-N

Compound name

4-(2-methoxyphenyl)oxane-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 236.10486 Da
Monoisotopic Mass: 1.6
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]+	237.112136	151.9
[M+Na]+	259.094078	157.2
[M-H]-	235.097584	157.5
[M+NH4]+	254.138683	169.0
[M+K]+	275.068018	156.8
[M+H-H2O]+	219.102120	145.5
[M+HCOO]-	281.103061	170.0
[M+CH3COO]-	295.118711	186.5
[M+Na-2H]-	257.079526	157.3
[M]+	236.10431142	150.3
[M]-	236.10540858	150.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.