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: 15
Patents: 185.04366 Da
Monoisotopic Mass: -0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	186.05094	134.8
[M+Na]+	208.03288	144.9
[M+NH4]+	203.07748	140.3
[M+K]+	224.00682	146.2
[M-H]-	184.03638	134.0
[M+Na-2H]-	206.01833	138.0
[M]+	185.04311	135.4
[M]-	185.04421	135.4

Literature stripe

literature stripe

Patent stripe

patents stripe