CID 43670

61471-64-5

Structural Information

Molecular Formula

C₁₂H₁₄F₃NO₂

SMILES

CC(CC1=CC(=CC=C1)C(F)(F)F)NCC(=O)O

InChI

InChI=1S/C12H14F3NO2/c1-8(16-7-11(17)18)5-9-3-2-4-10(6-9)12(13,14)15/h2-4,6,8,16H,5,7H2,1H3,(H,17,18)

InChIKey

NCUBLDCIXRNHSQ-UHFFFAOYSA-N

Compound name

2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 2
Patents: 261.09766 Da
Monoisotopic Mass: 0.3
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]+	262.10494	155.6
[M+Na]+	284.08688	161.6
[M-H]-	260.09038	153.6
[M+NH4]+	279.13148	171.2
[M+K]+	300.06082	158.6
[M+H-H2O]+	244.09492	147.0
[M+HCOO]-	306.09586	172.5
[M+CH3COO]-	320.11151	196.6
[M+Na-2H]-	282.07233	157.7
[M]+	261.09711	151.0
[M]-	261.09821	151.0

Literature stripe

literature stripe

Patent stripe

patents stripe