CID 54594489

3-chloro-2-[(2,2-difluoroethyl)sulfanyl]aniline

Structural Information

Molecular Formula

C₈H₈ClF₂NS

SMILES

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

InChI

InChI=1S/C8H8ClF2NS/c9-5-2-1-3-6(12)8(5)13-4-7(10)11/h1-3,7H,4,12H2

InChIKey

BNCQGWMLWMLWEN-UHFFFAOYSA-N

Compound name

3-chloro-2-(2,2-difluoroethylsulfanyl)aniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 223.0034 Da
Monoisotopic Mass: 3.2
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]+	224.010676	138.7
[M+Na]+	245.992618	148.0
[M-H]-	221.996124	139.7
[M+NH4]+	241.037223	158.2
[M+K]+	261.966558	142.6
[M+H-H2O]+	206.000660	132.4
[M+HCOO]-	268.001601	150.9
[M+CH3COO]-	282.017251	188.6
[M+Na-2H]-	243.978066	139.4
[M]+	223.00285142	138.5
[M]-	223.00394858	138.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.