CID 53693062

3-(chlorodifluoromethyl)aniline

Structural Information

Molecular Formula

C₇H₆ClF₂N

SMILES

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

InChI

InChI=1S/C7H6ClF2N/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4H,11H2

InChIKey

BOOUDHLDGVRDJY-UHFFFAOYSA-N

Compound name

3-[chloro(difluoro)methyl]aniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 177.01569 Da
Monoisotopic Mass: 2.5
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]+	178.02297	130.1
[M+Na]+	200.00491	139.8
[M-H]-	176.00841	131.1
[M+NH4]+	195.04951	150.9
[M+K]+	215.97885	135.5
[M+H-H2O]+	160.01295	124.3
[M+HCOO]-	222.01389	147.5
[M+CH3COO]-	236.02954	180.2
[M+Na-2H]-	197.99036	136.9
[M]+	177.01514	127.1
[M]-	177.01624	127.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe