CID 597434

1-ethyl-4-nitro-1h-pyrazole-5-carboxylic acid

Structural Information

Molecular Formula
C6H7N3O4
SMILES
CCN1C(=C(C=N1)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C6H7N3O4/c1-2-8-5(6(10)11)4(3-7-8)9(12)13/h3H,2H2,1H3,(H,10,11)
InChIKey
XGQDFPLXJYYOPA-UHFFFAOYSA-N
Compound name
1-ethyl-4-nitropyrazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

185.04366 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.050936 134.2
[M+Na]+ 208.032878 142.7
[M-H]- 184.036384 134.8
[M+NH4]+ 203.077483 151.7
[M+K]+ 224.006818 137.7
[M+H-H2O]+ 168.040920 132.3
[M+HCOO]- 230.041861 157.2
[M+CH3COO]- 244.057511 172.3
[M+Na-2H]- 206.018326 140.4
[M]+ 185.04311142 133.5
[M]- 185.04420858 133.5
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