CID 165872005

2137805-98-0

Structural Information

Molecular Formula

C₃H₂BrFN₂O₂S

SMILES

C1=NC(=C(N1)S(=O)(=O)F)Br

InChI

InChI=1S/C3H2BrFN2O2S/c4-2-3(7-1-6-2)10(5,8)9/h1H,(H,6,7)

InChIKey

YKTKKDGCSLLPIY-UHFFFAOYSA-N

Compound name

4-bromo-1H-imidazole-5-sulfonyl fluoride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 227.90044 Da
Monoisotopic Mass: 1.2
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]+	228.90772	127.4
[M+Na]+	250.88966	142.6
[M-H]-	226.89316	130.2
[M+NH4]+	245.93426	148.7
[M+K]+	266.86360	131.0
[M+H-H2O]+	210.89770	127.7
[M+HCOO]-	272.89864	142.0
[M+CH3COO]-	286.91429	177.4
[M+Na-2H]-	248.87511	133.7
[M]+	227.89989	146.2
[M]-	227.90099	146.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.