CID 9860461

Isodecyl salicylate

Structural Information

Molecular Formula

C₁₇H₂₆O₃

SMILES

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

InChI

InChI=1S/C17H26O3/c1-14(2)10-6-4-3-5-9-13-20-17(19)15-11-7-8-12-16(15)18/h7-8,11-12,14,18H,3-6,9-10,13H2,1-2H3

InChIKey

PJTNSWOJMXNNFG-UHFFFAOYSA-N

Compound name

8-methylnonyl 2-hydroxybenzoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 3
References: 415
Patents: 278.1882 Da
Monoisotopic Mass: 7.6
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]+	279.19548	170.1
[M+Na]+	301.17742	174.3
[M-H]-	277.18092	171.3
[M+NH4]+	296.22202	185.5
[M+K]+	317.15136	171.5
[M+H-H2O]+	261.18546	163.2
[M+HCOO]-	323.18640	189.4
[M+CH3COO]-	337.20205	200.1
[M+Na-2H]-	299.16287	170.3
[M]+	278.18765	173.7
[M]-	278.18875	173.7

Literature stripe

literature stripe

Patent stripe

patents stripe