CID 5375469

4-hydroxylamino-2,6-dinitrotoluene

Structural Information

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

2D Structure

compound 2d structure
3
Annotation Hits

22
References

32
Patents

213.03857 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.04585 139.3
[M+Na]+ 236.02779 145.8
[M-H]- 212.03129 142.3
[M+NH4]+ 231.07239 154.9
[M+K]+ 252.00173 136.3
[M+H-H2O]+ 196.03583 142.2
[M+HCOO]- 258.03677 165.4
[M+CH3COO]- 272.05242 176.5
[M+Na-2H]- 234.01324 148.4
[M]+ 213.03802 135.7
[M]- 213.03912 135.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.