CID 102444541

1446015-21-9

Structural Information

Molecular Formula

SMILES

C(=NC(=O)C(F)(F)Cl)=S

InChI

InChI=1S/C3ClF2NOS/c4-3(5,6)2(8)7-1-9

InChIKey

RAFKEBPJSQCJQA-UHFFFAOYSA-N

Compound name

2-chloro-2,2-difluoroacetyl isothiocyanate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 170.93571 Da
Monoisotopic Mass: 2.9
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]+	171.94299	124.6
[M+Na]+	193.92493	134.3
[M-H]-	169.92843	124.5
[M+NH4]+	188.96953	146.6
[M+K]+	209.89887	131.2
[M+H-H2O]+	153.93297	119.5
[M+HCOO]-	215.93391	138.0
[M+CH3COO]-	229.94956	177.6
[M+Na-2H]-	191.91038	128.4
[M]+	170.93516	125.3
[M]-	170.93626	125.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.