CID 171666211

Tnt radical

Structural Information

Molecular Formula

C₇H₆N₃O₆

SMILES

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

InChI

InChI=1S/C7H6N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3,11H,1H3

InChIKey

YYEVVKDDTNYDFM-UHFFFAOYSA-N

Compound name

None

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 228.02567 Da
Monoisotopic Mass: 0.9
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]+	229.03295	153.0
[M+Na]+	251.01489	159.5
[M+NH4]+	246.05949	161.9
[M+K]+	266.98883	168.8
[M-H]-	227.01839	148.8
[M+Na-2H]-	249.00034	152.1
[M]+	228.02512	154.9
[M]-	228.02622	154.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.