CID 68027969

1-(4-nitro-1h-pyrazol-5-yl)ethanone

Structural Information

Molecular Formula
C5H5N3O3
SMILES
CC(=O)C1=C(C=NN1)[N+](=O)[O-]
InChI
InChI=1S/C5H5N3O3/c1-3(9)5-4(8(10)11)2-6-7-5/h2H,1H3,(H,6,7)
InChIKey
LJGXIJAVQQCOIP-UHFFFAOYSA-N
Compound name
1-(4-nitro-1H-pyrazol-5-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

155.0331 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.04038 127.2
[M+Na]+ 178.02232 135.4
[M-H]- 154.02582 127.6
[M+NH4]+ 173.06692 145.7
[M+K]+ 193.99626 130.2
[M+H-H2O]+ 138.03036 125.3
[M+HCOO]- 200.03130 150.3
[M+CH3COO]- 214.04695 166.0
[M+Na-2H]- 176.00777 134.4
[M]+ 155.03255 124.5
[M]- 155.03365 124.5
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