CID 12075

2,5-dinitrotoluene

Structural Information

Molecular Formula

C₇H₆N₂O₄

SMILES

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

InChI

InChI=1S/C7H6N2O4/c1-5-4-6(8(10)11)2-3-7(5)9(12)13/h2-4H,1H3

InChIKey

KZBOXYKTSUUBTO-UHFFFAOYSA-N

Compound name

2-methyl-1,4-dinitrobenzene

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 212
Patents: 182.03276 Da
Monoisotopic Mass: 2.7
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]+	183.04004	137.6
[M+Na]+	205.02198	151.6
[M+NH4]+	200.06658	145.5
[M+K]+	220.99592	151.0
[M-H]-	181.02548	142.0
[M+Na-2H]-	203.00743	143.5
[M]+	182.03221	140.6
[M]-	182.03331	140.6

Literature stripe

literature stripe

Patent stripe

patents stripe