CID 115790

64050-61-9

Structural Information

Molecular Formula
C16H33N2O8P
SMILES
CCCCC(CC)COP(=O)(OCC(C)(C)[N+](=O)[O-])OCC(C)(C)[N+](=O)[O-]
InChI
InChI=1S/C16H33N2O8P/c1-7-9-10-14(8-2)11-24-27(23,25-12-15(3,4)17(19)20)26-13-16(5,6)18(21)22/h14H,7-13H2,1-6H3
InChIKey
TWAYNOZNTQWTOK-UHFFFAOYSA-N
Compound name
2-ethylhexyl bis(2-methyl-2-nitropropyl) phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.19745 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.20473 208.7
[M+Na]+ 435.18667 212.4
[M-H]- 411.19017 213.1
[M+NH4]+ 430.23127 219.6
[M+K]+ 451.16061 212.9
[M+H-H2O]+ 395.19471 183.6
[M+HCOO]- 457.19565 223.2
[M+CH3COO]- 471.21130 214.6
[M+Na-2H]- 433.17212 198.1
[M]+ 412.19690 203.8
[M]- 412.19800 203.8
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.