CID 10466191

Fepentolic acid

Structural Information

Molecular Formula

C₁₂H₁₆O₄

SMILES

CCCCC(C1=C(C=CC(=C1)C(=O)O)O)O

InChI

InChI=1S/C12H16O4/c1-2-3-4-10(13)9-7-8(12(15)16)5-6-11(9)14/h5-7,10,13-14H,2-4H2,1H3,(H,15,16)

InChIKey

SQHQDVNANXVULC-UHFFFAOYSA-N

Compound name

4-hydroxy-3-(1-hydroxypentyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 224.10486 Da
Monoisotopic Mass: 2.6
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]+	225.11214	150.0
[M+Na]+	247.09408	156.2
[M-H]-	223.09758	149.7
[M+NH4]+	242.13868	166.3
[M+K]+	263.06802	153.6
[M+H-H2O]+	207.10212	144.5
[M+HCOO]-	269.10306	168.1
[M+CH3COO]-	283.11871	184.2
[M+Na-2H]-	245.07953	151.2
[M]+	224.10431	149.9
[M]-	224.10541	149.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe