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

1
Annotation Hits: 0
References: 391
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]+	189.99016	135.8
[M+Na]+	211.97210	144.3
[M-H]-	187.97560	140.3
[M+NH4]+	207.01670	155.6
[M+K]+	227.94604	139.4
[M+H-H2O]+	171.98014	136.2
[M+HCOO]-	233.98108	157.1
[M+CH3COO]-	247.99673	172.5
[M+Na-2H]-	209.95755	142.7
[M]+	188.98233	138.3
[M]-	188.98343	138.3

Literature stripe

literature stripe

Patent stripe

patents stripe