CID 81445

4,5-dimethyl-2-nitroaniline

Structural Information

Molecular Formula

C₈H₁₀N₂O₂

SMILES

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

InChI

InChI=1S/C8H10N2O2/c1-5-3-7(9)8(10(11)12)4-6(5)2/h3-4H,9H2,1-2H3

InChIKey

PINGKGKKUSYUAW-UHFFFAOYSA-N

Compound name

4,5-dimethyl-2-nitroaniline

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 594
Patents: 166.07423 Da
Monoisotopic Mass: 2.4
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]+	167.08151	131.9
[M+Na]+	189.06345	145.3
[M+NH4]+	184.10805	140.5
[M+K]+	205.03739	142.1
[M-H]-	165.06695	136.1
[M+Na-2H]-	187.04890	138.3
[M]+	166.07368	134.8
[M]-	166.07478	134.8

Literature stripe

literature stripe

Patent stripe

patents stripe