CID 13228497

403-56-5

Structural Information

Molecular Formula

C₈H₇ClF₃NO

SMILES

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

InChI

InChI=1S/C8H7ClF3NO/c9-7(10)8(11,12)14-6-3-1-2-5(13)4-6/h1-4,7H,13H2

InChIKey

LIDVHPSQLBRYGM-UHFFFAOYSA-N

Compound name

3-(2-chloro-1,1,2-trifluoroethoxy)aniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 225.01683 Da
Monoisotopic Mass: 3.1
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]+	226.02411	139.9
[M+Na]+	248.00605	148.9
[M-H]-	224.00955	139.4
[M+NH4]+	243.05065	158.5
[M+K]+	263.97999	144.8
[M+H-H2O]+	208.01409	132.8
[M+HCOO]-	270.01503	155.2
[M+CH3COO]-	284.03068	188.9
[M+Na-2H]-	245.99150	144.5
[M]+	225.01628	137.0
[M]-	225.01738	137.0

Literature stripe

literature stripe

Patent stripe

patents stripe