CID 162626

2-methylbutyl salicylate

Structural Information

Molecular Formula

C₁₂H₁₆O₃

SMILES

CCC(C)COC(=O)C1=CC=CC=C1O

InChI

InChI=1S/C12H16O3/c1-3-9(2)8-15-12(14)10-6-4-5-7-11(10)13/h4-7,9,13H,3,8H2,1-2H3

InChIKey

LCMNCRZMVCRJNZ-UHFFFAOYSA-N

Compound name

2-methylbutyl 2-hydroxybenzoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 88
Patents: 208.10994 Da
Monoisotopic Mass: 4.3
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]+	209.117216	146.7
[M+Na]+	231.099158	153.1
[M-H]-	207.102664	148.9
[M+NH4]+	226.143763	165.0
[M+K]+	247.073098	151.6
[M+H-H2O]+	191.107200	140.9
[M+HCOO]-	253.108141	167.7
[M+CH3COO]-	267.123791	185.1
[M+Na-2H]-	229.084606	149.7
[M]+	208.10939142	148.5
[M]-	208.11048858	148.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe