CID 53534973

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

Structural Information

Molecular Formula
C3H2ClN3O4S
SMILES
C1=NNC(=C1S(=O)(=O)Cl)[N+](=O)[O-]
InChI
InChI=1S/C3H2ClN3O4S/c4-12(10,11)2-1-5-6-3(2)7(8)9/h1H,(H,5,6)
InChIKey
ZYXDISMDYUMDSS-UHFFFAOYSA-N
Compound name
5-nitro-1H-pyrazole-4-sulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

210.94545 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.95273 136.2
[M+Na]+ 233.93467 145.9
[M-H]- 209.93817 137.1
[M+NH4]+ 228.97927 153.7
[M+K]+ 249.90861 138.5
[M+H-H2O]+ 193.94271 135.9
[M+HCOO]- 255.94365 149.7
[M+CH3COO]- 269.95930 168.4
[M+Na-2H]- 231.92012 143.0
[M]+ 210.94490 136.6
[M]- 210.94600 136.6
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.