CID 81217146

1515653-78-7

Structural Information

Molecular Formula

C₈H₅BrF₂O₂S

SMILES

C1=CC(=CC=C1SC(C(=O)O)(F)F)Br

InChI

InChI=1S/C8H5BrF2O2S/c9-5-1-3-6(4-2-5)14-8(10,11)7(12)13/h1-4H,(H,12,13)

InChIKey

DGNCWIMVUCKDBG-UHFFFAOYSA-N

Compound name

2-(4-bromophenyl)sulfanyl-2,2-difluoroacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 281.91617 Da
Monoisotopic Mass: 3.5
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]+	282.92345	143.3
[M+Na]+	304.90539	155.3
[M-H]-	280.90889	146.3
[M+NH4]+	299.94999	162.8
[M+K]+	320.87933	142.9
[M+H-H2O]+	264.91343	142.5
[M+HCOO]-	326.91437	155.5
[M+CH3COO]-	340.93002	190.4
[M+Na-2H]-	302.89084	147.7
[M]+	281.91562	160.9
[M]-	281.91672	160.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.