CID 17930807

2599097-73-9

Structural Information

Molecular Formula

C₅H₇F₃O₂

SMILES

CCC(C(=O)O)C(F)(F)F

InChI

InChI=1S/C5H7F3O2/c1-2-3(4(9)10)5(6,7)8/h3H,2H2,1H3,(H,9,10)

InChIKey

XOXCOCDAUCEEMR-UHFFFAOYSA-N

Compound name

2-(trifluoromethyl)butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 160
Patents: 156.03981 Da
Monoisotopic Mass: 1.8
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]+	157.04709	126.5
[M+Na]+	179.02903	134.2
[M-H]-	155.03253	121.9
[M+NH4]+	174.07363	146.8
[M+K]+	195.00297	133.7
[M+H-H2O]+	139.03707	120.3
[M+HCOO]-	201.03801	143.2
[M+CH3COO]-	215.05366	174.1
[M+Na-2H]-	177.01448	130.1
[M]+	156.03926	122.1
[M]-	156.04036	122.1

Literature stripe

literature stripe

Patent stripe

patents stripe