CID 6874

Isoamyl salicylate

Structural Information

Molecular Formula

C₁₂H₁₆O₃

SMILES

CC(C)CCOC(=O)C1=CC=CC=C1O

InChI

InChI=1S/C12H16O3/c1-9(2)7-8-15-12(14)10-5-3-4-6-11(10)13/h3-6,9,13H,7-8H2,1-2H3

InChIKey

PMGCQNGBLMMXEW-UHFFFAOYSA-N

Compound name

3-methylbutyl 2-hydroxybenzoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 9
References: 7890
Patents: 208.10994 Da
Monoisotopic Mass: 4.6
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]+	209.11722	146.8
[M+Na]+	231.09916	158.0
[M+NH4]+	226.14376	154.0
[M+K]+	247.07310	152.8
[M-H]-	207.10266	147.5
[M+Na-2H]-	229.08461	151.8
[M]+	208.10939	148.4
[M]-	208.11049	148.4

Literature stripe

literature stripe

Patent stripe

patents stripe