CID 2734084

2-chloro-4-(trifluoromethoxy)aniline

Structural Information

Molecular Formula

C₇H₅ClF₃NO

SMILES

C1=CC(=C(C=C1OC(F)(F)F)Cl)N

InChI

InChI=1S/C7H5ClF3NO/c8-5-3-4(1-2-6(5)12)13-7(9,10)11/h1-3H,12H2

InChIKey

YMLWONHDNGICOH-UHFFFAOYSA-N

Compound name

2-chloro-4-(trifluoromethoxy)aniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 155
Patents: 211.00117 Da
Monoisotopic Mass: 3.5
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]+	212.00845	135.4
[M+Na]+	233.99039	146.1
[M-H]-	209.99389	135.4
[M+NH4]+	229.03499	155.0
[M+K]+	249.96433	141.9
[M+H-H2O]+	193.99843	128.6
[M+HCOO]-	255.99937	152.0
[M+CH3COO]-	270.01502	185.5
[M+Na-2H]-	231.97584	141.0
[M]+	211.00062	133.0
[M]-	211.00172	133.0

Literature stripe

literature stripe

Patent stripe

patents stripe