CID 18769507

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

183
Patents

146.98355 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.990826 123.1
[M+Na]+ 169.972768 132.5
[M-H]- 145.976274 123.1
[M+NH4]+ 165.017373 142.7
[M+K]+ 185.946708 125.8
[M+H-H2O]+ 129.980810 122.1
[M+HCOO]- 191.981751 142.6
[M+CH3COO]- 205.997401 162.2
[M+Na-2H]- 167.958216 131.5
[M]+ 146.98300142 121.2
[M]- 146.98409858 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

literature stripe

Patent stripe

patents stripe