CID 171392380

2h(-)-tnt

Structural Information

Molecular Formula
C7H8N3O6
SMILES
CC1=C(CC(C[C-]1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C7H8N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h5H,2-3H2,1H3/q-1
InChIKey
XFAYKCWYJZILOY-UHFFFAOYSA-N
Compound name
2-methyl-1,3,5-trinitrocyclohexene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.0413 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.04858 170.8
[M+Na]+ 253.03052 176.9
[M-H]- 229.03402 170.1
[M+NH4]+ 248.07512 175.3
[M+K]+ 269.00446 175.8
[M+H-H2O]+ 213.03856 148.6
[M+HCOO]- 275.03950 189.6
[M+CH3COO]- 289.05515 177.8
[M+Na-2H]- 251.01597 168.3
[M]+ 230.04075 162.7
[M]- 230.04185 162.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.