CID 9543005

H(-)-tnt

Structural Information

Molecular Formula
C7H7N3O6
SMILES
CC1=C(CC(=[N+](O)[O-])C=C1[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C7H7N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2H,3H2,1H3,(H,11,12)
InChIKey
RBLRVUDZYJLHQZ-UHFFFAOYSA-N
Compound name
N-hydroxy-4-methyl-3,5-dinitrocyclohexa-2,4-dien-1-imine oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

229.03348 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.04076 145.6
[M+Na]+ 252.02270 151.6
[M+NH4]+ 247.06730 154.5
[M+K]+ 267.99664 162.0
[M-H]- 228.02620 141.9
[M+Na-2H]- 250.00815 145.3
[M]+ 229.03293 147.6
[M]- 229.03403 147.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.