CID 470440

Chembl98494

Structural Information

Molecular Formula

C₁₁H₉ClN₂O₂

SMILES

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

InChI

InChI=1S/C11H9ClN2O2/c1-13-6-10(11(7-13)14(15)16)8-2-4-9(12)5-3-8/h2-7H,1H3

InChIKey

IXHZMVKWNYSMCL-UHFFFAOYSA-N

Compound name

3-(4-chlorophenyl)-1-methyl-4-nitropyrrole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 236.03525 Da
Monoisotopic Mass: 2.7
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]+	237.04253	150.3
[M+Na]+	259.02447	159.7
[M-H]-	235.02797	156.2
[M+NH4]+	254.06907	168.6
[M+K]+	274.99841	151.3
[M+H-H2O]+	219.03251	148.4
[M+HCOO]-	281.03345	171.4
[M+CH3COO]-	295.04910	184.2
[M+Na-2H]-	257.00992	155.8
[M]+	236.03470	151.4
[M]-	236.03580	151.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.