CID 542291

Methoxyacetic acid, 3-tridecyl ester

Structural Information

Molecular Formula

C₁₆H₃₂O₃

SMILES

CCCCCCCCCCC(CC)OC(=O)COC

InChI

InChI=1S/C16H32O3/c1-4-6-7-8-9-10-11-12-13-15(5-2)19-16(17)14-18-3/h15H,4-14H2,1-3H3

InChIKey

GPIMHEONBTXYNA-UHFFFAOYSA-N

Compound name

tridecan-3-yl 2-methoxyacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 272.23514 Da
Monoisotopic Mass: 6.0
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]+	273.242416	173.6
[M+Na]+	295.224358	176.5
[M-H]-	271.227864	172.2
[M+NH4]+	290.268963	190.0
[M+K]+	311.198298	175.4
[M+H-H2O]+	255.232400	167.1
[M+HCOO]-	317.233341	193.0
[M+CH3COO]-	331.248991	203.2
[M+Na-2H]-	293.209806	172.8
[M]+	272.23459142	181.0
[M]-	272.23568858	181.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.