CID 5463814

2-((2-hydroxyethyl)amino)-4,6-dinitrophenol

Structural Information

Molecular Formula
C8H9N3O6
SMILES
C1=C(C=C(C(=C1NCCO)O)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C8H9N3O6/c12-2-1-9-6-3-5(10(14)15)4-7(8(6)13)11(16)17/h3-4,9,12-13H,1-2H2
InChIKey
OABRBVCUJIJMOB-UHFFFAOYSA-N
Compound name
2-(2-hydroxyethylamino)-4,6-dinitrophenol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

3954
Patents

243.04913 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.05641 145.9
[M+Na]+ 266.03835 151.3
[M-H]- 242.04185 147.3
[M+NH4]+ 261.08295 159.5
[M+K]+ 282.01229 141.2
[M+H-H2O]+ 226.04639 148.5
[M+HCOO]- 288.04733 170.4
[M+CH3COO]- 302.06298 179.0
[M+Na-2H]- 264.02380 154.5
[M]+ 243.04858 142.1
[M]- 243.04968 142.1
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