CID 4516404

3-(2,4-dinitrophenoxy)-1,2-propanediol

Structural Information

Molecular Formula
C9H10N2O7
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])OCC(CO)O
InChI
InChI=1S/C9H10N2O7/c12-4-7(13)5-18-9-2-1-6(10(14)15)3-8(9)11(16)17/h1-3,7,12-13H,4-5H2
InChIKey
FXCCOPLXPREAQY-UHFFFAOYSA-N
Compound name
3-(2,4-dinitrophenoxy)propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

258.0488 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.056076 151.7
[M+Na]+ 281.038018 156.3
[M-H]- 257.041524 152.8
[M+NH4]+ 276.082623 164.7
[M+K]+ 297.011958 147.1
[M+H-H2O]+ 241.046060 154.2
[M+HCOO]- 303.047001 174.2
[M+CH3COO]- 317.062651 178.8
[M+Na-2H]- 279.023466 158.9
[M]+ 258.04825142 149.3
[M]- 258.04934858 149.3
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

patents stripe