CID 70655

1081-15-8

Structural Information

Molecular Formula

C₇H₆N₄O₄

SMILES

C=NNC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C7H6N4O4/c1-8-9-6-3-2-5(10(12)13)4-7(6)11(14)15/h2-4,9H,1H2

InChIKey

UEQLSLWCHGLSML-UHFFFAOYSA-N

Compound name

N-(methylideneamino)-2,4-dinitroaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 64
Patents: 210.03891 Da
Monoisotopic Mass: 2.3
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]+	211.04619	154.5
[M+Na]+	233.02813	160.6
[M+NH4]+	228.07273	163.0
[M+K]+	249.00207	170.0
[M-H]-	209.03163	148.7
[M+Na-2H]-	231.01358	149.4
[M]+	210.03836	156.0
[M]-	210.03946	156.0

Literature stripe

literature stripe

Patent stripe

patents stripe