CID 3750424

55315-12-3

Structural Information

Molecular Formula

C₁₂H₁₁N₃O₂

SMILES

C1=CC=C(C=C1)NC2=C(C=C(C=C2)[N+](=O)[O-])N

InChI

InChI=1S/C12H11N3O2/c13-11-8-10(15(16)17)6-7-12(11)14-9-4-2-1-3-5-9/h1-8,14H,13H2

InChIKey

PQMGRVXQAFKVMO-UHFFFAOYSA-N

Compound name

4-nitro-1-N-phenylbenzene-1,2-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 24
Patents: 229.08513 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]+	230.09241	146.1
[M+Na]+	252.07435	152.0
[M-H]-	228.07785	152.6
[M+NH4]+	247.11895	162.1
[M+K]+	268.04829	144.5
[M+H-H2O]+	212.08239	142.9
[M+HCOO]-	274.08333	173.5
[M+CH3COO]-	288.09898	188.6
[M+Na-2H]-	250.05980	154.6
[M]+	229.08458	141.7
[M]-	229.08568	141.7

Literature stripe

literature stripe

Patent stripe

patents stripe