CID 1885153

4-bromo-1-methyl-3-nitro-1h-pyrazole

Structural Information

Molecular Formula
C4H4BrN3O2
SMILES
CN1C=C(C(=N1)[N+](=O)[O-])Br
InChI
InChI=1S/C4H4BrN3O2/c1-7-2-3(5)4(6-7)8(9)10/h2H,1H3
InChIKey
KWJOMJLANYBBDV-UHFFFAOYSA-N
Compound name
4-bromo-1-methyl-3-nitropyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

204.94868 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.95596 132.1
[M+Na]+ 227.93790 145.4
[M-H]- 203.94140 137.0
[M+NH4]+ 222.98250 153.5
[M+K]+ 243.91184 132.0
[M+H-H2O]+ 187.94594 135.7
[M+HCOO]- 249.94688 155.2
[M+CH3COO]- 263.96253 176.3
[M+Na-2H]- 225.92335 141.5
[M]+ 204.94813 150.5
[M]- 204.94923 150.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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