CID 836853

Methyl salicylate 2-ethylbutyrate

Structural Information

Molecular Formula

C₁₄H₁₈O₄

SMILES

CCC(CC)C(=O)OC1=CC=CC=C1C(=O)OC

InChI

InChI=1S/C14H18O4/c1-4-10(5-2)13(15)18-12-9-7-6-8-11(12)14(16)17-3/h6-10H,4-5H2,1-3H3

InChIKey

QXNXIPALJCPMNY-UHFFFAOYSA-N

Compound name

methyl 2-(2-ethylbutanoyloxy)benzoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 56
Patents: 250.12051 Da
Monoisotopic Mass: 3.2
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]+	251.127786	156.9
[M+Na]+	273.109728	162.9
[M-H]-	249.113234	160.3
[M+NH4]+	268.154333	174.1
[M+K]+	289.083668	162.3
[M+H-H2O]+	233.117770	150.4
[M+HCOO]-	295.118711	178.2
[M+CH3COO]-	309.134361	195.1
[M+Na-2H]-	271.095176	158.2
[M]+	250.11996142	161.4
[M]-	250.12105858	161.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe