CID 10987882

[4-chloro-2-(2,2,2-trifluoroacetyl)phenyl]azanium;chloride

Structural Information

Molecular Formula

C₈H₅ClF₃NO

SMILES

C1=CC(=C(C=C1Cl)C(=O)C(F)(F)F)N

InChI

InChI=1S/C8H5ClF3NO/c9-4-1-2-6(13)5(3-4)7(14)8(10,11)12/h1-3H,13H2

InChIKey

NOKSRMDODJGCPZ-UHFFFAOYSA-N

Compound name

1-(2-amino-5-chlorophenyl)-2,2,2-trifluoroethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 320
Patents: 223.00117 Da
Monoisotopic Mass: 3.2
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]+	224.00845	138.7
[M+Na]+	245.99039	149.0
[M-H]-	221.99389	138.6
[M+NH4]+	241.03499	157.6
[M+K]+	261.96433	144.4
[M+H-H2O]+	205.99843	131.9
[M+HCOO]-	267.99937	154.1
[M+CH3COO]-	282.01502	188.5
[M+Na-2H]-	243.97584	142.5
[M]+	223.00062	135.3
[M]-	223.00172	135.3

Literature stripe

literature stripe

Patent stripe

patents stripe