CID 76393

3015-78-9

Structural Information

Molecular Formula
C16H26NO5P
SMILES
CCCCCCCCP(=O)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C16H26NO5P/c1-3-5-6-7-8-9-14-23(20,21-4-2)22-16-12-10-15(11-13-16)17(18)19/h10-13H,3-9,14H2,1-2H3
InChIKey
MPURXCAUNNEKMR-UHFFFAOYSA-N
Compound name
1-[ethoxy(octyl)phosphoryl]oxy-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

343.15485 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.16213 185.1
[M+Na]+ 366.14407 189.0
[M-H]- 342.14757 186.8
[M+NH4]+ 361.18867 198.3
[M+K]+ 382.11801 183.0
[M+H-H2O]+ 326.15211 180.0
[M+HCOO]- 388.15305 212.7
[M+CH3COO]- 402.16870 207.3
[M+Na-2H]- 364.12952 188.4
[M]+ 343.15430 191.0
[M]- 343.15540 191.0
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

No patent data available for this compound.