CID 5484169

2-hydroxylamino-4,6-dinitrotoluene

Structural Information

Molecular Formula
C7H7N3O5
SMILES
CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NO
InChI
InChI=1S/C7H7N3O5/c1-4-6(8-11)2-5(9(12)13)3-7(4)10(14)15/h2-3,8,11H,1H3
InChIKey
KONVLHWTMAMGAA-UHFFFAOYSA-N
Compound name
N-(2-methyl-3,5-dinitrophenyl)hydroxylamine
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

17
References

33
Patents

213.03857 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.04585 149.5
[M+Na]+ 236.02779 155.7
[M+NH4]+ 231.07239 158.1
[M+K]+ 252.00173 165.0
[M-H]- 212.03129 147.5
[M+Na-2H]- 234.01324 148.3
[M]+ 213.03802 151.0
[M]- 213.03912 151.0
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