CID 470442

Chembl98256

Structural Information

Molecular Formula

C₁₁H₈Cl₂N₂O₂

SMILES

CN1C=C(C(=C1)[N+](=O)[O-])C2=C(C=C(C=C2)Cl)Cl

InChI

InChI=1S/C11H8Cl2N2O2/c1-14-5-9(11(6-14)15(16)17)8-3-2-7(12)4-10(8)13/h2-6H,1H3

InChIKey

LGSWFGKMFPAYBV-UHFFFAOYSA-N

Compound name

3-(2,4-dichlorophenyl)-1-methyl-4-nitropyrrole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 269.99628 Da
Monoisotopic Mass: 3.4
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]+	271.003556	158.3
[M+Na]+	292.985498	168.4
[M-H]-	268.989004	163.4
[M+NH4]+	288.030103	175.7
[M+K]+	308.959438	159.0
[M+H-H2O]+	252.993540	157.0
[M+HCOO]-	314.994481	173.9
[M+CH3COO]-	329.010131	190.0
[M+Na-2H]-	290.970946	161.9
[M]+	269.99573142	160.8
[M]-	269.99682858	160.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.