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

30
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

literature stripe

Patent stripe

patents stripe