CID 52730

Brn 3006342

Structural Information

Molecular Formula

C₂₀H₂₂F₃NO₂

SMILES

CC1=CC=C(C=C1)C(=O)OCCNC(C)CC2=CC(=CC=C2)C(F)(F)F

InChI

InChI=1S/C20H22F3NO2/c1-14-6-8-17(9-7-14)19(25)26-11-10-24-15(2)12-16-4-3-5-18(13-16)20(21,22)23/h3-9,13,15,24H,10-12H2,1-2H3

InChIKey

ABJDGBRPCQEOIT-UHFFFAOYSA-N

Compound name

2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl 4-methylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 365.16028 Da
Monoisotopic Mass: 5.0
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]+	366.167556	186.4
[M+Na]+	388.149498	191.7
[M-H]-	364.153004	188.5
[M+NH4]+	383.194103	198.3
[M+K]+	404.123438	187.0
[M+H-H2O]+	348.157540	175.3
[M+HCOO]-	410.158481	203.5
[M+CH3COO]-	424.174131	219.2
[M+Na-2H]-	386.134946	186.6
[M]+	365.15973142	184.4
[M]-	365.16082858	184.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe