CID 9555686

1773-44-0

Structural Information

Molecular Formula

C₁₄H₁₂N₄O₄

SMILES

CC1=CC=CC=C1/C=N/NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C14H12N4O4/c1-10-4-2-3-5-11(10)9-15-16-13-7-6-12(17(19)20)8-14(13)18(21)22/h2-9,16H,1H3/b15-9+

InChIKey

QUIFNJPMGQCNMH-OQLLNIDSSA-N

Compound name

N-[(E)-(2-methylphenyl)methylideneamino]-2,4-dinitroaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 300.08585 Da
Monoisotopic Mass: 2.8
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]+	301.093126	165.7
[M+Na]+	323.075068	170.0
[M-H]-	299.078574	173.4
[M+NH4]+	318.119673	178.1
[M+K]+	339.049008	159.1
[M+H-H2O]+	283.083110	165.5
[M+HCOO]-	345.084051	194.3
[M+CH3COO]-	359.099701	199.6
[M+Na-2H]-	321.060516	174.7
[M]+	300.08530142	162.6
[M]-	300.08639858	162.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe