CID 68091067

20200-23-1

Structural Information

Molecular Formula

C₈H₈ClF₃N₂

SMILES

CNC1=C(C=C(C=C1Cl)C(F)(F)F)N

InChI

InChI=1S/C8H8ClF3N2/c1-14-7-5(9)2-4(3-6(7)13)8(10,11)12/h2-3,14H,13H2,1H3

InChIKey

VLRKYZXICZTYAH-UHFFFAOYSA-N

Compound name

3-chloro-2-N-methyl-5-(trifluoromethyl)benzene-1,2-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 224.0328 Da
Monoisotopic Mass: 2.7
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]+	225.040076	141.9
[M+Na]+	247.022018	152.3
[M-H]-	223.025524	141.9
[M+NH4]+	242.066623	160.9
[M+K]+	262.995958	147.2
[M+H-H2O]+	207.030060	134.9
[M+HCOO]-	269.031001	158.9
[M+CH3COO]-	283.046651	192.6
[M+Na-2H]-	245.007466	146.3
[M]+	224.03225142	138.0
[M]-	224.03334858	138.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe