CID 200936

Pyrrole, 2,4-dinitro-1-methyl-

Structural Information

Molecular Formula

C₅H₅N₃O₄

SMILES

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

InChI

InChI=1S/C5H5N3O4/c1-6-3-4(7(9)10)2-5(6)8(11)12/h2-3H,1H3

InChIKey

MLTNFLAALLYRSY-UHFFFAOYSA-N

Compound name

1-methyl-2,4-dinitropyrrole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 171.028 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]+	172.03528	133.3
[M+Na]+	194.01722	141.2
[M-H]-	170.02072	136.6
[M+NH4]+	189.06182	152.0
[M+K]+	209.99116	132.8
[M+H-H2O]+	154.02526	136.4
[M+HCOO]-	216.02620	159.9
[M+CH3COO]-	230.04185	168.5
[M+Na-2H]-	192.00267	142.4
[M]+	171.02745	130.6
[M]-	171.02855	130.7

Literature stripe

literature stripe

Patent stripe

patents stripe