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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.03295 141.8
[M+Na]+ 251.01489 148.3
[M-H]- 227.01839 146.2
[M+NH4]+ 246.05949 157.3
[M+K]+ 266.98883 140.7
[M+H-H2O]+ 211.02293 144.4
[M+HCOO]- 273.02387 168.6
[M+CH3COO]- 287.03952 182.0
[M+Na-2H]- 249.00034 150.5
[M]+ 228.02512 140.6
[M]- 228.02622 140.6
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.