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

3
Patents

258.0488 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.05608 151.7
[M+Na]+ 281.03802 156.3
[M-H]- 257.04152 152.8
[M+NH4]+ 276.08262 164.7
[M+K]+ 297.01196 147.1
[M+H-H2O]+ 241.04606 154.2
[M+HCOO]- 303.04700 174.2
[M+CH3COO]- 317.06265 178.8
[M+Na-2H]- 279.02347 158.9
[M]+ 258.04825 149.3
[M]- 258.04935 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