CID 590035

4-chloro-3-nitro-1h-pyrazole

Structural Information

Molecular Formula
C3H2ClN3O2
SMILES
C1=NNC(=C1Cl)[N+](=O)[O-]
InChI
InChI=1S/C3H2ClN3O2/c4-2-1-5-6-3(2)7(8)9/h1H,(H,5,6)
InChIKey
KXSYKRYVQOBQJM-UHFFFAOYSA-N
Compound name
4-chloro-5-nitro-1H-pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

146.98355 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.99083 123.1
[M+Na]+ 169.97277 132.5
[M-H]- 145.97627 123.1
[M+NH4]+ 165.01737 142.7
[M+K]+ 185.94671 125.8
[M+H-H2O]+ 129.98081 122.1
[M+HCOO]- 191.98175 142.6
[M+CH3COO]- 205.99740 162.2
[M+Na-2H]- 167.95822 131.5
[M]+ 146.98300 121.2
[M]- 146.98410 121.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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