CID 20722

2,4,6-trinitrophenyl nitramine

Structural Information

Molecular Formula
C6H3N5O8
SMILES
C1=C(C=C(C(=C1[N+](=O)[O-])N[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C6H3N5O8/c12-8(13)3-1-4(9(14)15)6(7-11(18)19)5(2-3)10(16)17/h1-2,7H
InChIKey
ILAITCKMDANMOP-UHFFFAOYSA-N
Compound name
N-(2,4,6-trinitrophenyl)nitramide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

272.99817 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.00545 199.7
[M+Na]+ 295.98739 206.7
[M-H]- 271.99089 205.6
[M+NH4]+ 291.03199 206.2
[M+K]+ 311.96133 201.6
[M+H-H2O]+ 255.99543 174.6
[M+HCOO]- 317.99637 215.5
[M+CH3COO]- 332.01202 183.8
[M+Na-2H]- 293.97284 196.2
[M]+ 272.99762 186.8
[M]- 272.99872 186.8
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