CID 10686062

157373-97-2

Structural Information

Molecular Formula

C₆H₃BrF₃NO₃S

SMILES

C1=CC(=C(N=C1)Br)OS(=O)(=O)C(F)(F)F

InChI

InChI=1S/C6H3BrF3NO3S/c7-5-4(2-1-3-11-5)14-15(12,13)6(8,9)10/h1-3H

InChIKey

DWJIUNKBHIJMPC-UHFFFAOYSA-N

Compound name

(2-bromopyridin-3-yl) trifluoromethanesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 71
Patents: 304.8969 Da
Monoisotopic Mass: 2.6
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]+	305.90418	143.8
[M+Na]+	327.88612	157.9
[M-H]-	303.88962	146.1
[M+NH4]+	322.93072	162.0
[M+K]+	343.86006	146.2
[M+H-H2O]+	287.89416	141.9
[M+HCOO]-	349.89510	155.9
[M+CH3COO]-	363.91075	192.5
[M+Na-2H]-	325.87157	151.1
[M]+	304.89635	162.5
[M]-	304.89745	162.5

Literature stripe

literature stripe

Patent stripe

patents stripe