CID 18323494

Isocetyl salicylate

Structural Information

Molecular Formula

C₂₃H₃₈O₃

SMILES

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

InChI

InChI=1S/C23H38O3/c1-20(2)16-12-10-8-6-4-3-5-7-9-11-15-19-26-23(25)21-17-13-14-18-22(21)24/h13-14,17-18,20,24H,3-12,15-16,19H2,1-2H3

InChIKey

JEZPYWJABYHHDF-UHFFFAOYSA-N

Compound name

14-methylpentadecyl 2-hydroxybenzoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 3
References: 446
Patents: 362.2821 Da
Monoisotopic Mass: 10.8
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]+	363.28938	197.6
[M+Na]+	385.27132	199.1
[M-H]-	361.27482	197.5
[M+NH4]+	380.31592	209.4
[M+K]+	401.24526	194.9
[M+H-H2O]+	345.27936	189.4
[M+HCOO]-	407.28030	214.7
[M+CH3COO]-	421.29595	217.9
[M+Na-2H]-	383.25677	194.5
[M]+	362.28155	203.3
[M]-	362.28265	203.3

Literature stripe

literature stripe

Patent stripe

patents stripe