CID 84031758

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

Structural Information

Molecular Formula
C4H4BrClN2O2S
SMILES
CN1C=C(C(=N1)Br)S(=O)(=O)Cl
InChI
InChI=1S/C4H4BrClN2O2S/c1-8-2-3(4(5)7-8)11(6,9)10/h2H,1H3
InChIKey
LRAIKAPRQUBEQH-UHFFFAOYSA-N
Compound name
3-bromo-1-methylpyrazole-4-sulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

257.88654 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.89382 132.6
[M+Na]+ 280.87576 149.5
[M-H]- 256.87926 138.3
[M+NH4]+ 275.92036 154.7
[M+K]+ 296.84970 137.2
[M+H-H2O]+ 240.88380 134.2
[M+HCOO]- 302.88474 144.8
[M+CH3COO]- 316.90039 184.8
[M+Na-2H]- 278.86121 138.6
[M]+ 257.88599 156.4
[M]- 257.88709 156.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.