CID 94716

Salicylic acid, butyrate

Structural Information

Molecular Formula

C₁₁H₁₂O₄

SMILES

CCCC(=O)OC1=CC=CC=C1C(=O)O

InChI

InChI=1S/C11H12O4/c1-2-5-10(12)15-9-7-4-3-6-8(9)11(13)14/h3-4,6-7H,2,5H2,1H3,(H,13,14)

InChIKey

WYPOHFPDZTUCMQ-UHFFFAOYSA-N

Compound name

2-butanoyloxybenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 43
Patents: 208.07356 Da
Monoisotopic Mass: 2.0
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]+	209.08084	143.5
[M+Na]+	231.06278	150.5
[M-H]-	207.06628	145.9
[M+NH4]+	226.10738	161.6
[M+K]+	247.03672	149.1
[M+H-H2O]+	191.07082	137.6
[M+HCOO]-	253.07176	165.2
[M+CH3COO]-	267.08741	183.3
[M+Na-2H]-	229.04823	147.0
[M]+	208.07301	145.7
[M]-	208.07411	145.7

Literature stripe

literature stripe

Patent stripe

patents stripe