CID 8376

2,4,6-trinitrotoluene

Structural Information

Molecular Formula

C₇H₅N₃O₆

SMILES

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

InChI

InChI=1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3

InChIKey

SPSSULHKWOKEEL-UHFFFAOYSA-N

Compound name

2-methyl-1,3,5-trinitrobenzene

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 1515
References: 31955
Patents: 227.01784 Da
Monoisotopic Mass: 1.6
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]+	228.02512	147.7
[M+Na]+	250.00706	153.8
[M+NH4]+	245.05166	156.7
[M+K]+	265.98100	164.1
[M-H]-	226.01056	144.1
[M+Na-2H]-	247.99251	147.4
[M]+	227.01729	149.8
[M]-	227.01839	149.8

Literature stripe

literature stripe

Patent stripe

patents stripe