CID 485441

90389-80-3

Structural Information

Molecular Formula

C₉H₉ClF₃N

SMILES

CNCC1=CC(=C(C=C1)Cl)C(F)(F)F

InChI

InChI=1S/C9H9ClF3N/c1-14-5-6-2-3-8(10)7(4-6)9(11,12)13/h2-4,14H,5H2,1H3

InChIKey

SETNVKKNIIJSDA-UHFFFAOYSA-N

Compound name

1-[4-chloro-3-(trifluoromethyl)phenyl]-N-methylmethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 20
Patents: 223.03757 Da
Monoisotopic Mass: 2.8
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]+	224.04485	141.4
[M+Na]+	246.02679	151.3
[M-H]-	222.03029	141.5
[M+NH4]+	241.07139	160.9
[M+K]+	262.00073	146.4
[M+H-H2O]+	206.03483	134.4
[M+HCOO]-	268.03577	157.7
[M+CH3COO]-	282.05142	190.2
[M+Na-2H]-	244.01224	146.9
[M]+	223.03702	139.3
[M]-	223.03812	139.3

Literature stripe

literature stripe

Patent stripe

patents stripe