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

19
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 174.3
[M+Na]+ 357.06932 177.0
[M-H]- 333.07282 179.0
[M+NH4]+ 352.11392 184.1
[M+K]+ 373.04326 167.1
[M+H-H2O]+ 317.07736 174.3
[M+HCOO]- 379.07830 197.2
[M+CH3COO]- 393.09395 195.3
[M+Na-2H]- 355.05477 181.2
[M]+ 334.07955 173.0
[M]- 334.08065 173.0
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