CID 4165828

3-methoxy-4-nitro-1h-pyrazole

Structural Information

Molecular Formula

C₄H₅N₃O₃

SMILES

COC1=C(C=NN1)[N+](=O)[O-]

InChI

InChI=1S/C4H5N3O3/c1-10-4-3(7(8)9)2-5-6-4/h2H,1H3,(H,5,6)

InChIKey

GLNYWXCDHONDOZ-UHFFFAOYSA-N

Compound name

5-methoxy-4-nitro-1H-pyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 136
Patents: 143.0331 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]+	144.04038	123.5
[M+Na]+	166.02232	132.1
[M-H]-	142.02582	123.9
[M+NH4]+	161.06692	142.6
[M+K]+	181.99626	127.3
[M+H-H2O]+	126.03036	121.6
[M+HCOO]-	188.03130	147.7
[M+CH3COO]-	202.04695	163.3
[M+Na-2H]-	164.00777	132.4
[M]+	143.03255	121.7
[M]-	143.03365	121.7

Literature stripe

literature stripe

Patent stripe

patents stripe