CID 165063

3015-72-3

Structural Information

Molecular Formula
C18H22NO5P
SMILES
CCOP(=O)(CCCCC1=CC=CC=C1)OC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C18H22NO5P/c1-2-23-25(22,15-7-6-10-16-8-4-3-5-9-16)24-18-13-11-17(12-14-18)19(20)21/h3-5,8-9,11-14H,2,6-7,10,15H2,1H3
InChIKey
YSTLIYOIWSLSIK-UHFFFAOYSA-N
Compound name
1-[ethoxy(4-phenylbutyl)phosphoryl]oxy-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.12357 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.13085 186.9
[M+Na]+ 386.11279 190.5
[M-H]- 362.11629 191.9
[M+NH4]+ 381.15739 198.5
[M+K]+ 402.08673 183.8
[M+H-H2O]+ 346.12083 180.4
[M+HCOO]- 408.12177 215.0
[M+CH3COO]- 422.13742 209.1
[M+Na-2H]- 384.09824 191.4
[M]+ 363.12302 190.4
[M]- 363.12412 190.4
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.