CID 3156565

887408-81-3

Structural Information

Molecular Formula

C₅H₅N₃O₄

SMILES

C1=CN(N=C1[N+](=O)[O-])CC(=O)O

InChI

InChI=1S/C5H5N3O4/c9-5(10)3-7-2-1-4(6-7)8(11)12/h1-2H,3H2,(H,9,10)

InChIKey

CHUMLUJOYBGBEX-UHFFFAOYSA-N

Compound name

2-(3-nitropyrazol-1-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 171.028 Da
Monoisotopic Mass: 0.1
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]+	172.03528	130.3
[M+Na]+	194.01722	140.6
[M+NH4]+	189.06182	136.0
[M+K]+	209.99116	142.2
[M-H]-	170.02072	129.6
[M+Na-2H]-	192.00267	133.9
[M]+	171.02745	131.0
[M]-	171.02855	131.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe