CID 100244

39205-83-9

Structural Information

Molecular Formula

C₆H₈N₄O₄

SMILES

C1=C(C(=NN1CCO)[N+](=O)[O-])C(=O)N

InChI

InChI=1S/C6H8N4O4/c7-5(12)4-3-9(1-2-11)8-6(4)10(13)14/h3,11H,1-2H2,(H2,7,12)

InChIKey

LOIDMDPCSBUPCZ-UHFFFAOYSA-N

Compound name

1-(2-hydroxyethyl)-3-nitropyrazole-4-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 200.05455 Da
Monoisotopic Mass: -1.5
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]+	201.06183	137.0
[M+Na]+	223.04377	144.5
[M-H]-	199.04727	137.1
[M+NH4]+	218.08837	153.2
[M+K]+	239.01771	139.1
[M+H-H2O]+	183.05181	134.6
[M+HCOO]-	245.05275	160.4
[M+CH3COO]-	259.06840	176.5
[M+Na-2H]-	221.02922	142.9
[M]+	200.05400	134.6
[M]-	200.05510	134.6

Literature stripe

literature stripe

Patent stripe

patents stripe