CID 201040

2,4-dinitropyrrole

Structural Information

Molecular Formula

C₄H₃N₃O₄

SMILES

C1=C(NC=C1[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C4H3N3O4/c8-6(9)3-1-4(5-2-3)7(10)11/h1-2,5H

InChIKey

KHRLLKMEFYMMPA-UHFFFAOYSA-N

Compound name

2,4-dinitro-1H-pyrrole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 157.01236 Da
Monoisotopic Mass: 0.7
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]+	158.01964	128.4
[M+Na]+	180.00158	135.4
[M-H]-	156.00508	130.1
[M+NH4]+	175.04618	146.6
[M+K]+	195.97552	126.3
[M+H-H2O]+	140.00962	131.5
[M+HCOO]-	202.01056	153.9
[M+CH3COO]-	216.02621	161.5
[M+Na-2H]-	177.98703	138.2
[M]+	157.01181	123.2
[M]-	157.01291	123.2

Literature stripe

literature stripe

Patent stripe

patents stripe