CID 3103698

13230-21-2

Structural Information

Molecular Formula

C₆H₇N₃O₄

SMILES

COC(=O)CN1C=C(N=C1)[N+](=O)[O-]

InChI

InChI=1S/C6H7N3O4/c1-13-6(10)3-8-2-5(7-4-8)9(11)12/h2,4H,3H2,1H3

InChIKey

LCKCAKPRNOIOBA-UHFFFAOYSA-N

Compound name

methyl 2-(4-nitroimidazol-1-yl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 22
Patents: 185.04366 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]+	186.05094	134.7
[M+Na]+	208.03288	145.4
[M+NH4]+	203.07748	140.6
[M+K]+	224.00682	146.4
[M-H]-	184.03638	134.5
[M+Na-2H]-	206.01833	138.6
[M]+	185.04311	135.6
[M]-	185.04421	135.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe