CID 14128

Butyl gallate

Structural Information

Molecular Formula

C₁₁H₁₄O₅

SMILES

CCCCOC(=O)C1=CC(=C(C(=C1)O)O)O

InChI

InChI=1S/C11H14O5/c1-2-3-4-16-11(15)7-5-8(12)10(14)9(13)6-7/h5-6,12-14H,2-4H2,1H3

InChIKey

XOPOEBVTQYAOSV-UHFFFAOYSA-N

Compound name

butyl 3,4,5-trihydroxybenzoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 14
References: 2243
Patents: 226.08412 Da
Monoisotopic Mass: 2.4
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]+	227.091396	147.6
[M+Na]+	249.073338	155.4
[M-H]-	225.076844	147.7
[M+NH4]+	244.117943	164.2
[M+K]+	265.047278	153.1
[M+H-H2O]+	209.081380	142.2
[M+HCOO]-	271.082321	167.2
[M+CH3COO]-	285.097971	183.1
[M+Na-2H]-	247.058786	150.0
[M]+	226.08357142	149.6
[M]-	226.08466858	149.6

Literature stripe

literature stripe

Patent stripe

patents stripe