CID 1229867

3-(4-nitro-1h-pyrazol-1-yl)propanoic acid

Structural Information

Molecular Formula
C6H7N3O4
SMILES
C1=C(C=NN1CCC(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C6H7N3O4/c10-6(11)1-2-8-4-5(3-7-8)9(12)13/h3-4H,1-2H2,(H,10,11)
InChIKey
DRVNKZUIVXMXHJ-UHFFFAOYSA-N
Compound name
3-(4-nitropyrazol-1-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

185.04366 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.05094 134.6
[M+Na]+ 208.03288 142.2
[M-H]- 184.03638 134.8
[M+NH4]+ 203.07748 151.8
[M+K]+ 224.00682 137.3
[M+H-H2O]+ 168.04092 132.3
[M+HCOO]- 230.04186 157.6
[M+CH3COO]- 244.05751 171.2
[M+Na-2H]- 206.01833 141.5
[M]+ 185.04311 133.6
[M]- 185.04421 133.6
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