CID 210300

Brn 2862096

Structural Information

Molecular Formula

C₁₃H₁₆F₃NO

SMILES

CCC(=O)NC(C)CC1=CC(=CC=C1)C(F)(F)F

InChI

InChI=1S/C13H16F3NO/c1-3-12(18)17-9(2)7-10-5-4-6-11(8-10)13(14,15)16/h4-6,8-9H,3,7H2,1-2H3,(H,17,18)

InChIKey

MRUPEFLVOCRKBY-UHFFFAOYSA-N

Compound name

N-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]propanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 259.1184 Da
Monoisotopic Mass: 3.3
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]+	260.125676	157.1
[M+Na]+	282.107618	163.4
[M-H]-	258.111124	156.5
[M+NH4]+	277.152223	173.7
[M+K]+	298.081558	160.4
[M+H-H2O]+	242.115660	148.3
[M+HCOO]-	304.116601	175.0
[M+CH3COO]-	318.132251	199.5
[M+Na-2H]-	280.093066	159.1
[M]+	259.11785142	153.3
[M]-	259.11894858	153.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe