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: 15
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]+	247.06011	149.2
[M+Na]+	269.04205	158.7
[M-H]-	245.04555	156.4
[M+NH4]+	264.08665	164.6
[M+K]+	285.01599	157.6
[M+H-H2O]+	229.05009	142.2
[M+HCOO]-	291.05103	172.0
[M+CH3COO]-	305.06668	189.2
[M+Na-2H]-	267.02750	155.0
[M]+	246.05228	153.0
[M]-	246.05338	153.0

Literature stripe

literature stripe

Patent stripe

patents stripe