CID 67963

445-14-7

Structural Information

Molecular Formula

C₇H₅ClF₃N

SMILES

C1=CC(=C(C=C1Cl)N)C(F)(F)F

InChI

InChI=1S/C7H5ClF3N/c8-4-1-2-5(6(12)3-4)7(9,10)11/h1-3H,12H2

InChIKey

GXMFVMMXHKXSBI-UHFFFAOYSA-N

Compound name

5-chloro-2-(trifluoromethyl)aniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 133
Patents: 195.00626 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]+	196.01354	132.4
[M+Na]+	217.99548	143.2
[M-H]-	193.99898	132.4
[M+NH4]+	213.04008	152.7
[M+K]+	233.96942	138.4
[M+H-H2O]+	178.00352	125.9
[M+HCOO]-	240.00446	148.7
[M+CH3COO]-	254.02011	183.5
[M+Na-2H]-	215.98093	137.9
[M]+	195.00571	128.5
[M]-	195.00681	128.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe