CID 2736682

2-chloro-5-(trifluoromethyl)benzylamine

Structural Information

Molecular Formula

C₈H₇ClF₃N

SMILES

C1=CC(=C(C=C1C(F)(F)F)CN)Cl

InChI

InChI=1S/C8H7ClF3N/c9-7-2-1-6(8(10,11)12)3-5(7)4-13/h1-3H,4,13H2

InChIKey

XOCMZYUQWVACMA-UHFFFAOYSA-N

Compound name

[2-chloro-5-(trifluoromethyl)phenyl]methanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 177
Patents: 209.02191 Da
Monoisotopic Mass: 2.3
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]+	210.02919	137.2
[M+Na]+	232.01113	147.5
[M-H]-	208.01463	137.0
[M+NH4]+	227.05573	156.9
[M+K]+	247.98507	142.5
[M+H-H2O]+	192.01917	130.4
[M+HCOO]-	254.02011	153.2
[M+CH3COO]-	268.03576	186.5
[M+Na-2H]-	229.99658	142.1
[M]+	209.02136	133.7
[M]-	209.02246	133.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe