CID 11883

3,4-dinitrotoluene

Structural Information

Molecular Formula

C₇H₆N₂O₄

SMILES

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

InChI

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

InChIKey

INYDMNPNDHRJQJ-UHFFFAOYSA-N

Compound name

4-methyl-1,2-dinitrobenzene

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 5
References: 496
Patents: 182.03276 Da
Monoisotopic Mass: 2.1
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]+	183.04004	135.6
[M+Na]+	205.02198	143.0
[M-H]-	181.02548	139.8
[M+NH4]+	200.06658	153.5
[M+K]+	220.99592	134.0
[M+H-H2O]+	165.03002	138.9
[M+HCOO]-	227.03096	162.1
[M+CH3COO]-	241.04661	171.7
[M+Na-2H]-	203.00743	144.8
[M]+	182.03221	133.0
[M]-	182.03331	133.0

Literature stripe

literature stripe

Patent stripe

patents stripe