CID 53414455

1-[3-chloro-4-(trifluoromethoxy)phenyl]methanamine hydrochloride

Structural Information

Molecular Formula

C₈H₇ClF₃NO

SMILES

C1=CC(=C(C=C1CN)Cl)OC(F)(F)F

InChI

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

InChIKey

OVFDZNSGNUXERC-UHFFFAOYSA-N

Compound name

[3-chloro-4-(trifluoromethoxy)phenyl]methanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 44
Patents: 225.01683 Da
Monoisotopic Mass: 2.4
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	140.2
[M+Na]+	248.00605	150.5
[M-H]-	224.00955	140.0
[M+NH4]+	243.05065	159.2
[M+K]+	263.97999	145.9
[M+H-H2O]+	208.01409	133.2
[M+HCOO]-	270.01503	156.4
[M+CH3COO]-	284.03068	188.5
[M+Na-2H]-	245.99150	145.2
[M]+	225.01628	138.1
[M]-	225.01738	138.1

Literature stripe

literature stripe

Patent stripe

patents stripe