CID 15396

1,3-benzenediamine, 2,4,6-trinitro-

Structural Information

Molecular Formula
C6H5N5O6
SMILES
C1=C(C(=C(C(=C1[N+](=O)[O-])N)[N+](=O)[O-])N)[N+](=O)[O-]
InChI
InChI=1S/C6H5N5O6/c7-4-2(9(12)13)1-3(10(14)15)5(8)6(4)11(16)17/h1H,7-8H2
InChIKey
FZAZPMLWYUKRAE-UHFFFAOYSA-N
Compound name
2,4,6-trinitrobenzene-1,3-diamine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

352
Patents

243.02399 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.03127 145.3
[M+Na]+ 266.01321 150.4
[M-H]- 242.01671 201.5
[M+NH4]+ 261.05781 198.8
[M+K]+ 281.98715 137.3
[M+H-H2O]+ 226.02125 151.0
[M+HCOO]- 288.02219 212.8
[M+CH3COO]- 302.03784 182.3
[M+Na-2H]- 263.99866 154.2
[M]+ 243.02344 182.8
[M]- 243.02454 182.8
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

patents stripe