CID 70856

(4-nitrophenyl) dipropyl phosphate

Structural Information

Molecular Formula
C12H18NO6P
SMILES
CCCOP(=O)(OCCC)OC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C12H18NO6P/c1-3-9-17-20(16,18-10-4-2)19-12-7-5-11(6-8-12)13(14)15/h5-8H,3-4,9-10H2,1-2H3
InChIKey
POTZVFXXLZRGAU-UHFFFAOYSA-N
Compound name
(4-nitrophenyl) dipropyl phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

303.0872 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.09448 167.6
[M+Na]+ 326.07642 173.0
[M-H]- 302.07992 170.1
[M+NH4]+ 321.12102 182.3
[M+K]+ 342.05036 168.6
[M+H-H2O]+ 286.08446 163.2
[M+HCOO]- 348.08540 196.9
[M+CH3COO]- 362.10105 197.3
[M+Na-2H]- 324.06187 173.5
[M]+ 303.08665 173.5
[M]- 303.08775 173.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe