CID 3073200

Salicylic acid maltol ester

Structural Information

Molecular Formula

C₁₃H₁₀O₅

SMILES

CC1=C(C(=O)C=CO1)OC(=O)C2=CC=CC=C2O

InChI

InChI=1S/C13H10O5/c1-8-12(11(15)6-7-17-8)18-13(16)9-4-2-3-5-10(9)14/h2-7,14H,1H3

InChIKey

KRSZHEVDRHWBEN-UHFFFAOYSA-N

Compound name

(2-methyl-4-oxopyran-3-yl) 2-hydroxybenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 12
Patents: 246.05283 Da
Monoisotopic Mass: 2.3
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]+	247.060106	149.2
[M+Na]+	269.042048	158.7
[M-H]-	245.045554	156.4
[M+NH4]+	264.086653	164.6
[M+K]+	285.015988	157.6
[M+H-H2O]+	229.050090	142.2
[M+HCOO]-	291.051031	172.0
[M+CH3COO]-	305.066681	189.2
[M+Na-2H]-	267.027496	155.0
[M]+	246.05228142	153.0
[M]-	246.05337858	153.0

Literature stripe

literature stripe

Patent stripe

patents stripe