CID 30049302

(2s)-4-methyl-2-(3,3,3-trifluoropropanamido)pentanoic acid

Structural Information

Molecular Formula

C₉H₁₄F₃NO₃

SMILES

CC(C)C[C@@H](C(=O)O)NC(=O)CC(F)(F)F

InChI

InChI=1S/C9H14F3NO3/c1-5(2)3-6(8(15)16)13-7(14)4-9(10,11)12/h5-6H,3-4H2,1-2H3,(H,13,14)(H,15,16)/t6-/m0/s1

InChIKey

BXNBAZJAKYKNIE-LURJTMIESA-N

Compound name

(2S)-4-methyl-2-(3,3,3-trifluoropropanoylamino)pentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 241.09258 Da
Monoisotopic Mass: 1.9
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]+	242.099856	150.6
[M+Na]+	264.081798	155.6
[M-H]-	240.085304	145.3
[M+NH4]+	259.126403	166.8
[M+K]+	280.055738	155.0
[M+H-H2O]+	224.089840	143.2
[M+HCOO]-	286.090781	165.4
[M+CH3COO]-	300.106431	193.3
[M+Na-2H]-	262.067246	149.9
[M]+	241.09203142	146.1
[M]-	241.09312858	146.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.