CID 155819671

2470439-23-5

Structural Information

Molecular Formula

C₃H₃BrFN₃O₂S

SMILES

CN1N=C(C(=N1)Br)S(=O)(=O)F

InChI

InChI=1S/C3H3BrFN3O2S/c1-8-6-2(4)3(7-8)11(5,9)10/h1H3

InChIKey

BRAXICVFNUDYEU-UHFFFAOYSA-N

Compound name

5-bromo-2-methyltriazole-4-sulfonyl fluoride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 242.91135 Da
Monoisotopic Mass: 1.4
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]+	243.91863	128.7
[M+Na]+	265.90057	145.2
[M-H]-	241.90407	131.9
[M+NH4]+	260.94517	149.2
[M+K]+	281.87451	134.4
[M+H-H2O]+	225.90861	128.6
[M+HCOO]-	287.90955	143.6
[M+CH3COO]-	301.92520	183.6
[M+Na-2H]-	263.88602	134.9
[M]+	242.91080	150.1
[M]-	242.91190	150.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.