CID 69281522

3-cyclobutyl-4-nitro-1h-pyrazole

Structural Information

Molecular Formula
C7H9N3O2
SMILES
C1CC(C1)C2=C(C=NN2)[N+](=O)[O-]
InChI
InChI=1S/C7H9N3O2/c11-10(12)6-4-8-9-7(6)5-2-1-3-5/h4-5H,1-3H2,(H,8,9)
InChIKey
VJQZQCPFSQEIGU-UHFFFAOYSA-N
Compound name
5-cyclobutyl-4-nitro-1H-pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

167.06947 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.076746 128.8
[M+Na]+ 190.058688 133.9
[M-H]- 166.062194 131.6
[M+NH4]+ 185.103293 140.2
[M+K]+ 206.032628 131.3
[M+H-H2O]+ 150.066730 120.6
[M+HCOO]- 212.067671 149.9
[M+CH3COO]- 226.083321 172.4
[M+Na-2H]- 188.044136 135.5
[M]+ 167.06892142 132.5
[M]- 167.07001858 132.5
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

patents stripe