CID 588555

2,3-dimethyl-4-nitroindole

Structural Information

Molecular Formula

C₁₀H₁₀N₂O₂

SMILES

CC1=C(NC2=C1C(=CC=C2)[N+](=O)[O-])C

InChI

InChI=1S/C10H10N2O2/c1-6-7(2)11-8-4-3-5-9(10(6)8)12(13)14/h3-5,11H,1-2H3

InChIKey

PQVLMUJSDORONP-UHFFFAOYSA-N

Compound name

2,3-dimethyl-4-nitro-1H-indole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 14
Patents: 190.07423 Da
Monoisotopic Mass: 2.6
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]+	191.08151	137.1
[M+Na]+	213.06345	147.3
[M-H]-	189.06695	140.3
[M+NH4]+	208.10805	157.5
[M+K]+	229.03739	139.7
[M+H-H2O]+	173.07149	136.1
[M+HCOO]-	235.07243	161.8
[M+CH3COO]-	249.08808	176.1
[M+Na-2H]-	211.04890	145.3
[M]+	190.07368	136.9
[M]-	190.07478	137.0

Literature stripe

literature stripe

Patent stripe

patents stripe