CID 86222684

5-nitro-1h-pyrazole-3-carboxylic acid

Structural Information

Molecular Formula
C4H3N3O4
SMILES
C1=C(NN=C1C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C4H3N3O4/c8-4(9)2-1-3(6-5-2)7(10)11/h1H,(H,5,6)(H,8,9)
InChIKey
HKYHBMLIEAMWRO-UHFFFAOYSA-N
Compound name
5-nitro-1H-pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1344
Patents

157.01236 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.01964 125.2
[M+Na]+ 180.00158 133.2
[M-H]- 156.00508 124.4
[M+NH4]+ 175.04618 142.8
[M+K]+ 195.97552 127.9
[M+H-H2O]+ 140.00962 123.6
[M+HCOO]- 202.01056 147.4
[M+CH3COO]- 216.02621 162.4
[M+Na-2H]- 177.98703 132.7
[M]+ 157.01181 121.6
[M]- 157.01291 121.6
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