CID 23177423

1314969-42-0

Structural Information

Molecular Formula

C₇H₄F₂O₂S

SMILES

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

InChI

InChI=1S/C7H4F2O2S/c8-7(9)10-4-2-1-3-5(12)6(4)11-7/h1-3,12H

InChIKey

UEWDZAXBUOAIAU-UHFFFAOYSA-N

Compound name

2,2-difluoro-1,3-benzodioxole-4-thiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 189.99 Da
Monoisotopic Mass: 2.7
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]+	190.99728	128.3
[M+Na]+	212.97922	140.4
[M-H]-	188.98272	132.9
[M+NH4]+	208.02382	151.4
[M+K]+	228.95316	140.3
[M+H-H2O]+	172.98726	123.4
[M+HCOO]-	234.98820	144.6
[M+CH3COO]-	249.00385	143.6
[M+Na-2H]-	210.96467	135.0
[M]+	189.98945	131.2
[M]-	189.99055	131.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe