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]+ 364.130846 186.9
[M+Na]+ 386.112788 190.5
[M-H]- 362.116294 191.9
[M+NH4]+ 381.157393 198.5
[M+K]+ 402.086728 183.8
[M+H-H2O]+ 346.120830 180.4
[M+HCOO]- 408.121771 215.0
[M+CH3COO]- 422.137421 209.1
[M+Na-2H]- 384.098236 191.4
[M]+ 363.12302142 190.4
[M]- 363.12411858 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.