CID 71758709

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

Structural Information

Molecular Formula
C5H6ClN3O4S
SMILES
CCN1C=C(C(=N1)[N+](=O)[O-])S(=O)(=O)Cl
InChI
InChI=1S/C5H6ClN3O4S/c1-2-8-3-4(14(6,12)13)5(7-8)9(10)11/h3H,2H2,1H3
InChIKey
LCBABZOHESRHRJ-UHFFFAOYSA-N
Compound name
1-ethyl-3-nitropyrazole-4-sulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

238.97676 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.98404 145.4
[M+Na]+ 261.96598 155.5
[M-H]- 237.96948 147.7
[M+NH4]+ 257.01058 162.7
[M+K]+ 277.93992 148.5
[M+H-H2O]+ 221.97402 144.7
[M+HCOO]- 283.97496 159.6
[M+CH3COO]- 297.99061 178.3
[M+Na-2H]- 259.95143 151.0
[M]+ 238.97621 148.7
[M]- 238.97731 148.7
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.