CID 2773837

1-chloro-3,3,3-trifluoroacetone

Structural Information

Molecular Formula

C₃H₂ClF₃O

SMILES

C(C(=O)C(F)(F)F)Cl

InChI

InChI=1S/C3H2ClF3O/c4-1-2(8)3(5,6)7/h1H2

InChIKey

OONJVQFMOZAXOI-UHFFFAOYSA-N

Compound name

3-chloro-1,1,1-trifluoropropan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 303
Patents: 145.97462 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]+	146.98190	117.6
[M+Na]+	168.96384	127.5
[M-H]-	144.96734	114.5
[M+NH4]+	164.00844	139.8
[M+K]+	184.93778	125.3
[M+H-H2O]+	128.97188	112.5
[M+HCOO]-	190.97282	132.7
[M+CH3COO]-	204.98847	171.9
[M+Na-2H]-	166.94929	123.7
[M]+	145.97407	115.4
[M]-	145.97517	115.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe