CID 50998010

1208075-22-2

Structural Information

Molecular Formula

C₆H₃BrF₂S

SMILES

C1=C(C(=CC(=C1S)F)Br)F

InChI

InChI=1S/C6H3BrF2S/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H

InChIKey

XSGKHVPYFWMQQM-UHFFFAOYSA-N

Compound name

4-bromo-2,5-difluorobenzenethiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 223.91069 Da
Monoisotopic Mass: 3.0
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]+	224.91797	124.9
[M+Na]+	246.89991	140.0
[M-H]-	222.90341	130.2
[M+NH4]+	241.94451	148.3
[M+K]+	262.87385	128.0
[M+H-H2O]+	206.90795	124.7
[M+HCOO]-	268.90889	141.1
[M+CH3COO]-	282.92454	185.5
[M+Na-2H]-	244.88536	130.1
[M]+	223.91014	143.5
[M]-	223.91124	143.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe