CID 21804425

147544-24-9

Structural Information

Molecular Formula

C₄H₄BrClN₂O₂S

SMILES

CN1C=C(C(=N1)S(=O)(=O)Cl)Br

InChI

InChI=1S/C4H4BrClN2O2S/c1-8-2-3(5)4(7-8)11(6,9)10/h2H,1H3

InChIKey

TXFPCQHAFICJPI-UHFFFAOYSA-N

Compound name

4-bromo-1-methylpyrazole-3-sulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 257.88654 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]+	258.893816	132.6
[M+Na]+	280.875758	149.5
[M-H]-	256.879264	138.3
[M+NH4]+	275.920363	154.7
[M+K]+	296.849698	137.2
[M+H-H2O]+	240.883800	134.2
[M+HCOO]-	302.884741	144.8
[M+CH3COO]-	316.900391	184.8
[M+Na-2H]-	278.861206	138.6
[M]+	257.88599142	156.4
[M]-	257.88708858	156.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe