CID 79255

3-methyl-4-nitro-1h-pyrazole

Structural Information

Molecular Formula

C₄H₅N₃O₂

SMILES

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

InChI

InChI=1S/C4H5N3O2/c1-3-4(7(8)9)2-5-6-3/h2H,1H3,(H,5,6)

InChIKey

WTZYTQJELOHMMJ-UHFFFAOYSA-N

Compound name

5-methyl-4-nitro-1H-pyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 577
Patents: 127.03818 Da
Monoisotopic Mass: 0.4
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]+	128.045456	120.6
[M+Na]+	150.027398	129.4
[M-H]-	126.030904	121.1
[M+NH4]+	145.072003	140.6
[M+K]+	166.001338	124.2
[M+H-H2O]+	110.035440	119.0
[M+HCOO]-	172.036381	144.7
[M+CH3COO]-	186.052031	161.3
[M+Na-2H]-	148.012846	129.4
[M]+	127.03763142	117.6
[M]-	127.03872858	117.6

Literature stripe

literature stripe

Patent stripe

patents stripe