CID 10178

Tetryl

Structural Information

Molecular Formula
C7H5N5O8
SMILES
CN(C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C7H5N5O8/c1-8(12(19)20)7-5(10(15)16)2-4(9(13)14)3-6(7)11(17)18/h2-3H,1H3
InChIKey
AGUIVNYEYSCPNI-UHFFFAOYSA-N
Compound name
N-methyl-N-(2,4,6-trinitrophenyl)nitramide
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

147
References

5432
Patents

287.01382 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.02110 197.5
[M+Na]+ 310.00304 205.4
[M-H]- 286.00654 204.6
[M+NH4]+ 305.04764 206.9
[M+K]+ 325.97698 201.4
[M+H-H2O]+ 270.01108 173.8
[M+HCOO]- 332.01202 212.2
[M+CH3COO]- 346.02767 189.4
[M+Na-2H]- 307.98849 195.2
[M]+ 287.01327 185.6
[M]- 287.01437 185.6
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

patents stripe