CID 2794743

111787-87-2

Structural Information

Molecular Formula

C₁₃H₁₂O₄

SMILES

CC1=C(C=C(O1)C2=CC=C(C=C2)OC)C(=O)O

InChI

InChI=1S/C13H12O4/c1-8-11(13(14)15)7-12(17-8)9-3-5-10(16-2)6-4-9/h3-7H,1-2H3,(H,14,15)

InChIKey

AQZLIAGPNPFISZ-UHFFFAOYSA-N

Compound name

5-(4-methoxyphenyl)-2-methylfuran-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 232.07356 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]+	233.08084	148.2
[M+Na]+	255.06278	157.4
[M-H]-	231.06628	155.4
[M+NH4]+	250.10738	166.2
[M+K]+	271.03672	156.2
[M+H-H2O]+	215.07082	142.4
[M+HCOO]-	277.07176	171.4
[M+CH3COO]-	291.08741	188.1
[M+Na-2H]-	253.04823	151.7
[M]+	232.07301	152.2
[M]-	232.07411	152.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe