CID 459027

1,3-bis(4-nitrophenoxy)propan-2-ol

Structural Information

Molecular Formula
C15H14N2O7
SMILES
C1=CC(=CC=C1[N+](=O)[O-])OCC(COC2=CC=C(C=C2)[N+](=O)[O-])O
InChI
InChI=1S/C15H14N2O7/c18-13(9-23-14-5-1-11(2-6-14)16(19)20)10-24-15-7-3-12(4-8-15)17(21)22/h1-8,13,18H,9-10H2
InChIKey
JCIOPTMQOVMRMP-UHFFFAOYSA-N
Compound name
1,3-bis(4-nitrophenoxy)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

334.0801 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.08738 175.2
[M+Na]+ 357.06932 187.8
[M+NH4]+ 352.11392 180.7
[M+K]+ 373.04326 190.4
[M-H]- 333.07282 179.8
[M+Na-2H]- 355.05477 180.9
[M]+ 334.07955 177.9
[M]- 334.08065 177.9
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