CID 91791

N-ethyl-5-nitro-o-toluidine

Structural Information

Molecular Formula

C₉H₁₂N₂O₂

SMILES

CCNC1=C(C=CC(=C1)[N+](=O)[O-])C

InChI

InChI=1S/C9H12N2O2/c1-3-10-9-6-8(11(12)13)5-4-7(9)2/h4-6,10H,3H2,1-2H3

InChIKey

JGBJNRPKVSUFSM-UHFFFAOYSA-N

Compound name

N-ethyl-2-methyl-5-nitroaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 180.08987 Da
Monoisotopic Mass: 2.9
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]+	181.09715	136.6
[M+Na]+	203.07909	149.6
[M+NH4]+	198.12369	145.1
[M+K]+	219.05303	145.8
[M-H]-	179.08259	140.8
[M+Na-2H]-	201.06454	143.4
[M]+	180.08932	139.5
[M]-	180.09042	139.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe