CID 6446853

62143-87-7

Structural Information

Molecular Formula

C₈H₉N₃O₃

SMILES

CC(=O)/C=C/C1=CN=C(N1C)[N+](=O)[O-]

InChI

InChI=1S/C8H9N3O3/c1-6(12)3-4-7-5-9-8(10(7)2)11(13)14/h3-5H,1-2H3/b4-3+

InChIKey

IOALFYAJCVAMHB-ONEGZZNKSA-N

Compound name

(E)-4-(3-methyl-2-nitroimidazol-4-yl)but-3-en-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 195.06439 Da
Monoisotopic Mass: 0.0
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]+	196.07167	140.0
[M+Na]+	218.05361	151.2
[M+NH4]+	213.09821	145.9
[M+K]+	234.02755	151.2
[M-H]-	194.05711	140.1
[M+Na-2H]-	216.03906	143.5
[M]+	195.06384	141.1
[M]-	195.06494	141.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.