CID 203487

14556-83-3

Structural Information

Molecular Formula

C₉H₅Cl₂FN₂OS

SMILES

C1=C(C(=CC(=C1Cl)SC#N)Cl)NC(=O)CF

InChI

InChI=1S/C9H5Cl2FN2OS/c10-5-2-8(16-4-13)6(11)1-7(5)14-9(15)3-12/h1-2H,3H2,(H,14,15)

InChIKey

KLATZYDCMKUTCU-UHFFFAOYSA-N

Compound name

[2,5-dichloro-4-[(2-fluoroacetyl)amino]phenyl] thiocyanate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 277.94836 Da
Monoisotopic Mass: 3.3
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]+	278.955636	155.3
[M+Na]+	300.937578	167.5
[M-H]-	276.941084	158.2
[M+NH4]+	295.982183	171.8
[M+K]+	316.911518	161.4
[M+H-H2O]+	260.945620	144.7
[M+HCOO]-	322.946561	162.1
[M+CH3COO]-	336.962211	207.4
[M+Na-2H]-	298.923026	155.8
[M]+	277.94781142	154.3
[M]-	277.94890858	154.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.