CID 3047935

63869-29-4

Structural Information

Molecular Formula
C17H20NO5P
SMILES
CCCC1=CC=C(C=C1)P(=O)(OCC)OC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C17H20NO5P/c1-3-5-14-6-12-17(13-7-14)24(21,22-4-2)23-16-10-8-15(9-11-16)18(19)20/h6-13H,3-5H2,1-2H3
InChIKey
HIHSLAUNYIKQDA-UHFFFAOYSA-N
Compound name
1-[ethoxy-(4-nitrophenoxy)phosphoryl]-4-propylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.1079 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.11518 181.5
[M+Na]+ 372.09712 186.5
[M-H]- 348.10062 187.1
[M+NH4]+ 367.14172 194.0
[M+K]+ 388.07106 180.1
[M+H-H2O]+ 332.10516 175.5
[M+HCOO]- 394.10610 210.0
[M+CH3COO]- 408.12175 207.2
[M+Na-2H]- 370.08257 186.0
[M]+ 349.10735 185.2
[M]- 349.10845 185.2
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.