CID 78998

Isopropyl trifluoroacetate

Structural Information

Molecular Formula

C₅H₇F₃O₂

SMILES

CC(C)OC(=O)C(F)(F)F

InChI

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

InChIKey

ASAXRKSDVDALDT-UHFFFAOYSA-N

Compound name

propan-2-yl 2,2,2-trifluoroacetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 804
Patents: 156.03981 Da
Monoisotopic Mass: 2.0
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	125.9
[M+Na]+	179.02903	134.1
[M-H]-	155.03253	122.8
[M+NH4]+	174.07363	147.0
[M+K]+	195.00297	134.6
[M+H-H2O]+	139.03707	119.5
[M+HCOO]-	201.03801	144.1
[M+CH3COO]-	215.05366	176.2
[M+Na-2H]-	177.01448	130.1
[M]+	156.03926	123.3
[M]-	156.04036	123.3

Literature stripe

literature stripe

Patent stripe

patents stripe