CID 125511800

3-(4-nitro-1h-pyrazol-1-yl)cyclobutan-1-one

Structural Information

Molecular Formula
C7H7N3O3
SMILES
C1C(CC1=O)N2C=C(C=N2)[N+](=O)[O-]
InChI
InChI=1S/C7H7N3O3/c11-7-1-5(2-7)9-4-6(3-8-9)10(12)13/h3-5H,1-2H2
InChIKey
LQDSMCUMZVZXBY-UHFFFAOYSA-N
Compound name
3-(4-nitropyrazol-1-yl)cyclobutan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

181.04874 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.05602 130.1
[M+Na]+ 204.03796 136.4
[M-H]- 180.04146 134.6
[M+NH4]+ 199.08256 141.7
[M+K]+ 220.01190 134.6
[M+H-H2O]+ 164.04600 121.9
[M+HCOO]- 226.04694 152.9
[M+CH3COO]- 240.06259 177.2
[M+Na-2H]- 202.02341 136.7
[M]+ 181.04819 136.5
[M]- 181.04929 136.5
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