CID 84032398

3-bromo-1,5-dimethyl-1h-pyrazole-4-sulfonyl chloride

Structural Information

Molecular Formula
C5H6BrClN2O2S
SMILES
CC1=C(C(=NN1C)Br)S(=O)(=O)Cl
InChI
InChI=1S/C5H6BrClN2O2S/c1-3-4(12(7,10)11)5(6)8-9(3)2/h1-2H3
InChIKey
PQOGBJMHAKVEMO-UHFFFAOYSA-N
Compound name
3-bromo-1,5-dimethylpyrazole-4-sulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.9022 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.90948 136.5
[M+Na]+ 294.89142 153.7
[M-H]- 270.89492 142.3
[M+NH4]+ 289.93602 158.3
[M+K]+ 310.86536 141.1
[M+H-H2O]+ 254.89946 138.1
[M+HCOO]- 316.90040 148.3
[M+CH3COO]- 330.91605 188.7
[M+Na-2H]- 292.87687 141.4
[M]+ 271.90165 160.8
[M]- 271.90275 160.8
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.