CID 22892

2,6-dinitro-4-methylaniline

Structural Information

Molecular Formula

C₇H₇N₃O₄

SMILES

CC1=CC(=C(C(=C1)[N+](=O)[O-])N)[N+](=O)[O-]

InChI

InChI=1S/C7H7N3O4/c1-4-2-5(9(11)12)7(8)6(3-4)10(13)14/h2-3H,8H2,1H3

InChIKey

MOOOPNRPJGZXPE-UHFFFAOYSA-N

Compound name

4-methyl-2,6-dinitroaniline

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 85
Patents: 197.04366 Da
Monoisotopic Mass: 2.2
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]+	198.05094	141.0
[M+Na]+	220.03288	153.8
[M+NH4]+	215.07748	148.3
[M+K]+	236.00682	164.1
[M-H]-	196.03638	145.5
[M+Na-2H]-	218.01833	145.9
[M]+	197.04311	143.7
[M]-	197.04421	143.7

Literature stripe

literature stripe

Patent stripe

patents stripe