CID 25203828

4-nitroso-2,6-dinitrotoluene

Structural Information

Molecular Formula
C7H5N3O5
SMILES
CC1=C(C=C(C=C1[N+](=O)[O-])N=O)[N+](=O)[O-]
InChI
InChI=1S/C7H5N3O5/c1-4-6(9(12)13)2-5(8-11)3-7(4)10(14)15/h2-3H,1H3
InChIKey
CNEZUBNNRCSZMT-UHFFFAOYSA-N
Compound name
2-methyl-1,3-dinitro-5-nitrosobenzene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

4
Patents

211.02292 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.030196 139.8
[M+Na]+ 234.012138 147.4
[M-H]- 210.015644 145.5
[M+NH4]+ 229.056743 156.8
[M+K]+ 249.986078 139.1
[M+H-H2O]+ 194.020180 142.3
[M+HCOO]- 256.021121 168.9
[M+CH3COO]- 270.036771 181.1
[M+Na-2H]- 231.997586 149.6
[M]+ 211.02237142 139.0
[M]- 211.02346858 139.0
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