CID 3860633

1,1,1-trifluoroisopropyl acetate

Structural Information

Molecular Formula

C₅H₇F₃O₂

SMILES

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

InChI

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

InChIKey

MAYNRHVBTKYGSD-UHFFFAOYSA-N

Compound name

1,1,1-trifluoropropan-2-yl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 262
Patents: 156.03981 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]+	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