CID 3023611

Isotridecyl salicylate

Structural Information

Molecular Formula

C₂₀H₃₂O₃

SMILES

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

InChI

InChI=1S/C20H32O3/c1-17(2)13-9-7-5-3-4-6-8-12-16-23-20(22)18-14-10-11-15-19(18)21/h10-11,14-15,17,21H,3-9,12-13,16H2,1-2H3

InChIKey

GJXOYLAGGXLISX-UHFFFAOYSA-N

Compound name

11-methyldodecyl 2-hydroxybenzoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 40
Patents: 320.23514 Da
Monoisotopic Mass: 9.2
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]+	321.242416	183.9
[M+Na]+	343.224358	186.8
[M-H]-	319.227864	184.5
[M+NH4]+	338.268963	197.6
[M+K]+	359.198298	183.3
[M+H-H2O]+	303.232400	176.4
[M+HCOO]-	365.233341	202.1
[M+CH3COO]-	379.248991	209.0
[M+Na-2H]-	341.209806	182.5
[M]+	320.23459142	188.6
[M]-	320.23568858	188.6

Literature stripe

literature stripe

Patent stripe

patents stripe