CID 470428

Chembl322846

Structural Information

Molecular Formula

C₁₁H₉ClN₂O₃

SMILES

COC1=CC(=C(C=C1)C2=CNC=C2[N+](=O)[O-])Cl

InChI

InChI=1S/C11H9ClN2O3/c1-17-7-2-3-8(10(12)4-7)9-5-13-6-11(9)14(15)16/h2-6,13H,1H3

InChIKey

RKIJLMAGSQPZEX-UHFFFAOYSA-N

Compound name

3-(2-chloro-4-methoxyphenyl)-4-nitro-1H-pyrrole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 252.03017 Da
Monoisotopic Mass: 2.8
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]+	253.03745	152.9
[M+Na]+	275.01939	161.7
[M-H]-	251.02289	157.5
[M+NH4]+	270.06399	169.8
[M+K]+	290.99333	153.0
[M+H-H2O]+	235.02743	151.2
[M+HCOO]-	297.02837	172.8
[M+CH3COO]-	311.04402	183.5
[M+Na-2H]-	273.00484	158.2
[M]+	252.02962	153.6
[M]-	252.03072	153.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.