CID 9510

331-54-4

Structural Information

Molecular Formula

C₈H₈ClF₂N

SMILES

C1=CC(=CC(=C1)Cl)NCC(F)F

InChI

InChI=1S/C8H8ClF2N/c9-6-2-1-3-7(4-6)12-5-8(10)11/h1-4,8,12H,5H2

InChIKey

QSLIBRQKKASYQF-UHFFFAOYSA-N

Compound name

3-chloro-N-(2,2-difluoroethyl)aniline

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 191.03133 Da
Monoisotopic Mass: 3.4
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]+	192.03861	134.1
[M+Na]+	214.02055	142.7
[M-H]-	190.02405	135.1
[M+NH4]+	209.06515	154.3
[M+K]+	229.99449	138.5
[M+H-H2O]+	174.02859	127.5
[M+HCOO]-	236.02953	152.4
[M+CH3COO]-	250.04518	184.4
[M+Na-2H]-	212.00600	139.6
[M]+	191.03078	132.4
[M]-	191.03188	132.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe