CID 4947

Propyl gallate

Structural Information

Molecular Formula

C₁₀H₁₂O₅

SMILES

CCCOC(=O)C1=CC(=C(C(=C1)O)O)O

InChI

InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3

InChIKey

ZTHYODDOHIVTJV-UHFFFAOYSA-N

Compound name

propyl 3,4,5-trihydroxybenzoate

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 712
References: 74010
Patents: 212.06847 Da
Monoisotopic Mass: 1.8
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]+	213.07575	144.3
[M+Na]+	235.05769	154.9
[M+NH4]+	230.10229	150.0
[M+K]+	251.03163	151.5
[M-H]-	211.06119	143.2
[M+Na-2H]-	233.04314	147.5
[M]+	212.06792	145.1
[M]-	212.06902	145.1

Literature stripe

literature stripe

Patent stripe

patents stripe