CID 11020982

180980-10-3

Structural Information

Molecular Formula

C₆H₇F₆NO₂

SMILES

COC(=O)[C@H](C(C(F)(F)F)C(F)(F)F)N

InChI

InChI=1S/C6H7F6NO2/c1-15-4(14)2(13)3(5(7,8)9)6(10,11)12/h2-3H,13H2,1H3/t2-/m0/s1

InChIKey

KSIDOGURSVEJEZ-REOHCLBHSA-N

Compound name

methyl (2S)-2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 239.0381 Da
Monoisotopic Mass: 1.7
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]+	240.04538	163.6
[M+Na]+	262.02732	165.3
[M+NH4]+	257.07192	164.4
[M+K]+	278.00126	163.8
[M-H]-	238.03082	154.5
[M+Na-2H]-	260.01277	161.0
[M]+	239.03755	160.6
[M]-	239.03865	160.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe