CID 11564756

869085-97-2

Structural Information

Molecular Formula

C₈H₃F₂NO₂S

SMILES

C1=CC2=C(C=C1N=C=S)OC(O2)(F)F

InChI

InChI=1S/C8H3F2NO2S/c9-8(10)12-6-2-1-5(11-4-14)3-7(6)13-8/h1-3H

InChIKey

PKCOTODGEAJGQZ-UHFFFAOYSA-N

Compound name

2,2-difluoro-5-isothiocyanato-1,3-benzodioxole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 22
Patents: 214.98526 Da
Monoisotopic Mass: 3.9
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]+	215.99254	135.7
[M+Na]+	237.97448	147.5
[M-H]-	213.97798	141.3
[M+NH4]+	233.01908	157.9
[M+K]+	253.94842	146.6
[M+H-H2O]+	197.98252	129.9
[M+HCOO]-	259.98346	154.3
[M+CH3COO]-	273.99911	186.3
[M+Na-2H]-	235.95993	142.7
[M]+	214.98471	138.5
[M]-	214.98581	138.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe