CID 179351

5334-38-3

Structural Information

Molecular Formula

C₅H₅N₃O₄

SMILES

CC1=C(C(=NN1)C(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C5H5N3O4/c1-2-4(8(11)12)3(5(9)10)7-6-2/h1H3,(H,6,7)(H,9,10)

InChIKey

RFGSRUNVFVKCGD-UHFFFAOYSA-N

Compound name

5-methyl-4-nitro-1H-pyrazole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 36
Patents: 171.028 Da
Monoisotopic Mass: 0.3
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	130.6
[M+Na]+	194.01722	140.7
[M+NH4]+	189.06182	135.9
[M+K]+	209.99116	142.8
[M-H]-	170.02072	129.4
[M+Na-2H]-	192.00267	133.3
[M]+	171.02745	131.1
[M]-	171.02855	131.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe