CID 76352

Triethanolamine triacetate

Structural Information

Molecular Formula

C₁₂H₂₁NO₆

SMILES

CC(=O)OCCN(CCOC(=O)C)CCOC(=O)C

InChI

InChI=1S/C12H21NO6/c1-10(14)17-7-4-13(5-8-18-11(2)15)6-9-19-12(3)16/h4-9H2,1-3H3

InChIKey

DJYQGDNOPVHONN-UHFFFAOYSA-N

Compound name

2-[bis(2-acetyloxyethyl)amino]ethyl acetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 3085
Patents: 275.1369 Da
Monoisotopic Mass: -0.1
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]+	276.14418	163.3
[M+Na]+	298.12612	167.4
[M-H]-	274.12962	164.1
[M+NH4]+	293.17072	179.5
[M+K]+	314.10006	169.7
[M+H-H2O]+	258.13416	156.6
[M+HCOO]-	320.13510	185.7
[M+CH3COO]-	334.15075	203.5
[M+Na-2H]-	296.11157	163.3
[M]+	275.13635	171.7
[M]-	275.13745	171.8

Literature stripe

literature stripe

Patent stripe

patents stripe