CID 174709

Glycine, n-ethyl-n-(3-methylphenyl)-, 2,2,2-trifluoroethyl ester

Structural Information

Molecular Formula

C₁₃H₁₆F₃NO₂

SMILES

CCN(CC(=O)OCC(F)(F)F)C1=CC=CC(=C1)C

InChI

InChI=1S/C13H16F3NO2/c1-3-17(11-6-4-5-10(2)7-11)8-12(18)19-9-13(14,15)16/h4-7H,3,8-9H2,1-2H3

InChIKey

CTPTXCRGTSLBLX-UHFFFAOYSA-N

Compound name

2,2,2-trifluoroethyl 2-(N-ethyl-3-methylanilino)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 275.1133 Da
Monoisotopic Mass: 3.8
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]+	276.120576	160.0
[M+Na]+	298.102518	166.7
[M-H]-	274.106024	160.9
[M+NH4]+	293.147123	176.6
[M+K]+	314.076458	165.2
[M+H-H2O]+	258.110560	150.8
[M+HCOO]-	320.111501	179.7
[M+CH3COO]-	334.127151	204.1
[M+Na-2H]-	296.087966	162.6
[M]+	275.11275142	159.6
[M]-	275.11384858	159.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe