CID 3054231

71002-68-1

Structural Information

Molecular Formula
C14H22NO5P
SMILES
CCCCOP(=O)(CCCC)OC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C14H22NO5P/c1-3-5-11-19-21(18,12-6-4-2)20-14-9-7-13(8-10-14)15(16)17/h7-10H,3-6,11-12H2,1-2H3
InChIKey
PCXYZTFOYPFJFD-UHFFFAOYSA-N
Compound name
1-[butoxy(butyl)phosphoryl]oxy-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.12357 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.13085 175.2
[M+Na]+ 338.11279 180.0
[M-H]- 314.11629 177.3
[M+NH4]+ 333.15739 189.5
[M+K]+ 354.08673 174.5
[M+H-H2O]+ 298.12083 170.6
[M+HCOO]- 360.12177 203.6
[M+CH3COO]- 374.13742 201.3
[M+Na-2H]- 336.09824 179.6
[M]+ 315.12302 180.5
[M]- 315.12412 180.5
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

No patent data available for this compound.