CID 53414982

1125812-58-9

Structural Information

Molecular Formula

C₉H₃ClF₆O

SMILES

C1=C(C=C(C=C1C(F)(F)F)Cl)C(=O)C(F)(F)F

InChI

InChI=1S/C9H3ClF6O/c10-6-2-4(7(17)9(14,15)16)1-5(3-6)8(11,12)13/h1-3H

InChIKey

KPHAJQJWTSUTQU-UHFFFAOYSA-N

Compound name

1-[3-chloro-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 83
Patents: 275.97766 Da
Monoisotopic Mass: 4.2
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]+	276.98494	145.0
[M+Na]+	298.96688	156.4
[M-H]-	274.97038	141.8
[M+NH4]+	294.01148	162.3
[M+K]+	314.94082	151.2
[M+H-H2O]+	258.97492	136.0
[M+HCOO]-	320.97586	155.0
[M+CH3COO]-	334.99151	195.8
[M+Na-2H]-	296.95233	148.3
[M]+	275.97711	139.4
[M]-	275.97821	139.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe