CID 84031099

3-bromo-1h-pyrazole-4-sulfonyl chloride

Structural Information

Molecular Formula

C₃H₂BrClN₂O₂S

SMILES

C1=NNC(=C1S(=O)(=O)Cl)Br

InChI

InChI=1S/C3H2BrClN2O2S/c4-3-2(1-6-7-3)10(5,8)9/h1H,(H,6,7)

InChIKey

GEMPBPQOYBZQDV-UHFFFAOYSA-N

Compound name

5-bromo-1H-pyrazole-4-sulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 243.8709 Da
Monoisotopic Mass: 1.3
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]+	244.878176	129.4
[M+Na]+	266.860118	145.4
[M-H]-	242.863624	133.6
[M+NH4]+	261.904723	151.1
[M+K]+	282.834058	132.5
[M+H-H2O]+	226.868160	131.2
[M+HCOO]-	288.869101	140.5
[M+CH3COO]-	302.884751	178.5
[M+Na-2H]-	264.845566	136.0
[M]+	243.87035142	150.7
[M]-	243.87144858	150.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe