CID 146172

14531-55-6

Structural Information

Molecular Formula

C₅H₇N₃O₂

SMILES

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

InChI

InChI=1S/C5H7N3O2/c1-3-5(8(9)10)4(2)7-6-3/h1-2H3,(H,6,7)

InChIKey

OFQCJVVJRNPSET-UHFFFAOYSA-N

Compound name

3,5-dimethyl-4-nitro-1H-pyrazole

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 1653
Patents: 141.05383 Da
Monoisotopic Mass: 0.8
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]+	142.061106	125.1
[M+Na]+	164.043048	134.4
[M-H]-	140.046554	125.8
[M+NH4]+	159.087653	144.8
[M+K]+	180.016988	128.9
[M+H-H2O]+	124.051090	123.6
[M+HCOO]-	186.052031	148.8
[M+CH3COO]-	200.067681	165.4
[M+Na-2H]-	162.028496	132.7
[M]+	141.05328142	122.8
[M]-	141.05437858	122.8

Literature stripe

literature stripe

Patent stripe

patents stripe