CID 19005116

121749-66-4

Structural Information

Molecular Formula

C₅H₇F₃O₂

SMILES

C(CC(=O)C(F)(F)F)CO

InChI

InChI=1S/C5H7F3O2/c6-5(7,8)4(10)2-1-3-9/h9H,1-3H2

InChIKey

MQUFQHMYHVJCNY-UHFFFAOYSA-N

Compound name

1,1,1-trifluoro-5-hydroxypentan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 24
Patents: 156.03981 Da
Monoisotopic Mass: 0.7
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]+	157.04709	126.8
[M+Na]+	179.02903	134.7
[M-H]-	155.03253	122.0
[M+NH4]+	174.07363	147.1
[M+K]+	195.00297	133.7
[M+H-H2O]+	139.03707	120.5
[M+HCOO]-	201.03801	144.4
[M+CH3COO]-	215.05366	173.3
[M+Na-2H]-	177.01448	131.6
[M]+	156.03926	123.0
[M]-	156.04036	123.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe