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]+ 190.03778 136.8
[M+Na]+ 212.01972 147.3
[M-H]- 188.02322 138.5
[M+NH4]+ 207.06432 156.2
[M+K]+ 227.99366 140.7
[M+H-H2O]+ 172.02776 135.7
[M+HCOO]- 234.02870 156.8
[M+CH3COO]- 248.04435 176.4
[M+Na-2H]- 210.00517 142.9
[M]+ 189.02995 138.7
[M]- 189.03105 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.