CID 66020981

5-chloro-1-ethyl-3-methyl-4-nitro-1h-pyrazole

Structural Information

Molecular Formula
C6H8ClN3O2
SMILES
CCN1C(=C(C(=N1)C)[N+](=O)[O-])Cl
InChI
InChI=1S/C6H8ClN3O2/c1-3-9-6(7)5(10(11)12)4(2)8-9/h3H2,1-2H3
InChIKey
JUEYFGYMSCITJF-UHFFFAOYSA-N
Compound name
5-chloro-1-ethyl-3-methyl-4-nitropyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

189.0305 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.037776 136.8
[M+Na]+ 212.019718 147.3
[M-H]- 188.023224 138.5
[M+NH4]+ 207.064323 156.2
[M+K]+ 227.993658 140.7
[M+H-H2O]+ 172.027760 135.7
[M+HCOO]- 234.028701 156.8
[M+CH3COO]- 248.044351 176.4
[M+Na-2H]- 210.005166 142.9
[M]+ 189.02995142 138.7
[M]- 189.03104858 138.7
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.