CID 86222852

20271-20-9

Structural Information

Molecular Formula

C₅H₅N₃O₄

SMILES

COC(=O)C1=C(NC=N1)[N+](=O)[O-]

InChI

InChI=1S/C5H5N3O4/c1-12-5(9)3-4(8(10)11)7-2-6-3/h2H,1H3,(H,6,7)

InChIKey

YGTWILAKCGDEML-UHFFFAOYSA-N

Compound name

methyl 5-nitro-1H-imidazole-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 15
Patents: 171.028 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]+	172.03528	130.5
[M+Na]+	194.01722	140.8
[M+NH4]+	189.06182	136.2
[M+K]+	209.99116	142.4
[M-H]-	170.02072	129.8
[M+Na-2H]-	192.00267	134.0
[M]+	171.02745	131.2
[M]-	171.02855	131.2

Literature stripe

literature stripe

Patent stripe

patents stripe