CID 256356

1033-01-8

Structural Information

Molecular Formula

C₁₃H₁₁N₃O₄

SMILES

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

InChI

InChI=1S/C13H11N3O4/c1-9-2-4-10(5-3-9)14-12-7-6-11(15(17)18)8-13(12)16(19)20/h2-8,14H,1H3

InChIKey

RNXMAPTUJXBOFX-UHFFFAOYSA-N

Compound name

N-(4-methylphenyl)-2,4-dinitroaniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 15
Patents: 273.07495 Da
Monoisotopic Mass: 4.1
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]+	274.08223	162.0
[M+Na]+	296.06417	176.6
[M+NH4]+	291.10877	169.6
[M+K]+	312.03811	174.8
[M-H]-	272.06767	169.2
[M+Na-2H]-	294.04962	169.9
[M]+	273.07440	165.9
[M]-	273.07550	165.9

Literature stripe

literature stripe

Patent stripe

patents stripe