CID 2826719

Olivetolate

Structural Information

Molecular Formula

C₁₂H₁₆O₄

SMILES

CCCCCC1=C(C(=CC(=C1)O)O)C(=O)O

InChI

InChI=1S/C12H16O4/c1-2-3-4-5-8-6-9(13)7-10(14)11(8)12(15)16/h6-7,13-14H,2-5H2,1H3,(H,15,16)

InChIKey

SXFKFRRXJUJGSS-UHFFFAOYSA-N

Compound name

2,4-dihydroxy-6-pentylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 22
References: 769
Patents: 224.10486 Da
Monoisotopic Mass: 3.7
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]+	225.112136	149.3
[M+Na]+	247.094078	156.7
[M-H]-	223.097584	149.2
[M+NH4]+	242.138683	166.0
[M+K]+	263.068018	153.6
[M+H-H2O]+	207.102120	144.0
[M+HCOO]-	269.103061	168.4
[M+CH3COO]-	283.118711	184.6
[M+Na-2H]-	245.079526	151.1
[M]+	224.10431142	150.3
[M]-	224.10540858	150.3

Literature stripe

literature stripe

Patent stripe

patents stripe