CID 3420025

41939-61-1

Structural Information

Molecular Formula

C₇H₉N₃O₂

SMILES

CNC1=C(C=C(C=C1)[N+](=O)[O-])N

InChI

InChI=1S/C7H9N3O2/c1-9-7-3-2-5(10(11)12)4-6(7)8/h2-4,9H,8H2,1H3

InChIKey

MNIKERWISBANET-UHFFFAOYSA-N

Compound name

1-N-methyl-4-nitrobenzene-1,2-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 251
Patents: 167.06947 Da
Monoisotopic Mass: 1.5
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]+	168.07675	131.1
[M+Na]+	190.05869	143.0
[M+NH4]+	185.10329	139.3
[M+K]+	206.03263	140.3
[M-H]-	166.06219	135.4
[M+Na-2H]-	188.04414	137.7
[M]+	167.06892	133.7
[M]-	167.07002	133.7

Literature stripe

literature stripe

Patent stripe

patents stripe