CID 21753

Nifurmerone

Structural Information

Molecular Formula

C₆H₄ClNO₄

SMILES

C1=C(OC(=C1)[N+](=O)[O-])C(=O)CCl

InChI

InChI=1S/C6H4ClNO4/c7-3-4(9)5-1-2-6(12-5)8(10)11/h1-2H,3H2

InChIKey

DQJAAEADFORVGZ-UHFFFAOYSA-N

Compound name

2-chloro-1-(5-nitrofuran-2-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 424
Patents: 188.98288 Da
Monoisotopic Mass: 1.8
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]+	189.990156	135.8
[M+Na]+	211.972098	144.3
[M-H]-	187.975604	140.3
[M+NH4]+	207.016703	155.6
[M+K]+	227.946038	139.4
[M+H-H2O]+	171.980140	136.2
[M+HCOO]-	233.981081	157.1
[M+CH3COO]-	247.996731	172.5
[M+Na-2H]-	209.957546	142.7
[M]+	188.98233142	138.3
[M]-	188.98342858	138.3

Literature stripe

literature stripe

Patent stripe

patents stripe