CID 459027

2-propanol, 1,3-bis(p-nitrophenoxy)-

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
2
Annotation Hits

0
References

20
Patents

334.0801 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.087376 174.3
[M+Na]+ 357.069318 177.0
[M-H]- 333.072824 179.0
[M+NH4]+ 352.113923 184.1
[M+K]+ 373.043258 167.1
[M+H-H2O]+ 317.077360 174.3
[M+HCOO]- 379.078301 197.2
[M+CH3COO]- 393.093951 195.3
[M+Na-2H]- 355.054766 181.2
[M]+ 334.07955142 173.0
[M]- 334.08064858 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