CID 12992038

2-bromo-4-(pentafluorosulfanyl)aniline

Structural Information

Molecular Formula

C₆H₅BrF₅NS

SMILES

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

InChI

InChI=1S/C6H5BrF5NS/c7-5-3-4(1-2-6(5)13)14(8,9,10,11)12/h1-3H,13H2

InChIKey

BYEXDMPBPSYTNU-UHFFFAOYSA-N

Compound name

2-bromo-4-(pentafluoro-lambda6-sulfanyl)aniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 75
Patents: 296.92462 Da
Monoisotopic Mass: 5.2
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]+	297.93190	136.8
[M+Na]+	319.91384	151.2
[M-H]-	295.91734	137.6
[M+NH4]+	314.95844	156.4
[M+K]+	335.88778	137.4
[M+H-H2O]+	279.92188	133.8
[M+HCOO]-	341.92282	149.1
[M+CH3COO]-	355.93847	197.1
[M+Na-2H]-	317.89929	138.8
[M]+	296.92407	149.0
[M]-	296.92517	149.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe