CID 50216

Prenyl salicylate

Structural Information

Molecular Formula

C₁₂H₁₄O₃

SMILES

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

InChI

InChI=1S/C12H14O3/c1-9(2)7-8-15-12(14)10-5-3-4-6-11(10)13/h3-7,13H,8H2,1-2H3

InChIKey

MCAYDAOGSVHGEE-UHFFFAOYSA-N

Compound name

3-methylbut-2-enyl 2-hydroxybenzoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 2
References: 280
Patents: 206.0943 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]+	207.101576	145.4
[M+Na]+	229.083518	152.2
[M-H]-	205.087024	147.7
[M+NH4]+	224.128123	163.8
[M+K]+	245.057458	150.1
[M+H-H2O]+	189.091560	139.7
[M+HCOO]-	251.092501	166.7
[M+CH3COO]-	265.108151	183.6
[M+Na-2H]-	227.068966	148.4
[M]+	206.09375142	146.5
[M]-	206.09484858	146.5

Literature stripe

literature stripe

Patent stripe

patents stripe