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]+ 182.056016 130.1
[M+Na]+ 204.037958 136.4
[M-H]- 180.041464 134.6
[M+NH4]+ 199.082563 141.7
[M+K]+ 220.011898 134.6
[M+H-H2O]+ 164.046000 121.9
[M+HCOO]- 226.046941 152.9
[M+CH3COO]- 240.062591 177.2
[M+Na-2H]- 202.023406 136.7
[M]+ 181.04819142 136.5
[M]- 181.04928858 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