CID 3613991

4-nitro-1h-pyrazol-5-amine

Structural Information

Molecular Formula

C₃H₄N₄O₂

SMILES

C1=NNC(=C1[N+](=O)[O-])N

InChI

InChI=1S/C3H4N4O2/c4-3-2(7(8)9)1-5-6-3/h1H,(H3,4,5,6)

InChIKey

JWGYPTNGYXOXPV-UHFFFAOYSA-N

Compound name

4-nitro-1H-pyrazol-5-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 164
Patents: 128.03343 Da
Monoisotopic Mass: 0.2
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]+	129.040706	118.5
[M+Na]+	151.022648	126.7
[M-H]-	127.026154	118.5
[M+NH4]+	146.067253	137.6
[M+K]+	166.996588	121.2
[M+H-H2O]+	111.030690	116.5
[M+HCOO]-	173.031631	143.3
[M+CH3COO]-	187.047281	162.2
[M+Na-2H]-	149.008096	127.4
[M]+	128.03288142	113.3
[M]-	128.03397858	113.3

Literature stripe

literature stripe

Patent stripe

patents stripe