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 149.1
[M+Na]+ 252.02270 154.0
[M-H]- 228.02620 177.9
[M+NH4]+ 247.06730 180.2
[M+K]+ 267.99664 140.6
[M+H-H2O]+ 212.03074 155.9
[M+HCOO]- 274.03168 196.3
[M+CH3COO]- 288.04733 173.9
[M+Na-2H]- 250.00815 157.3
[M]+ 229.03293 142.0
[M]- 229.03403 142.0
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.