CID 76070

2-(2,4-dinitrophenoxy)ethanol

Structural Information

Molecular Formula
C8H8N2O6
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])OCCO
InChI
InChI=1S/C8H8N2O6/c11-3-4-16-8-2-1-6(9(12)13)5-7(8)10(14)15/h1-2,5,11H,3-4H2
InChIKey
YYTMNJWMYPSLOD-UHFFFAOYSA-N
Compound name
2-(2,4-dinitrophenoxy)ethanol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

55
Patents

228.03824 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.04552 145.8
[M+Na]+ 251.02746 151.8
[M-H]- 227.03096 148.4
[M+NH4]+ 246.07206 160.9
[M+K]+ 267.00140 142.6
[M+H-H2O]+ 211.03550 148.4
[M+HCOO]- 273.03644 170.8
[M+CH3COO]- 287.05209 175.9
[M+Na-2H]- 249.01291 154.6
[M]+ 228.03769 144.2
[M]- 228.03879 144.2
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