CID 3057420

1-(dibutoxyphosphinooxy)octylphosphonic acid dibutyl ester

Structural Information

Molecular Formula
C24H52O7P2
SMILES
CCCCCCCC(OP(=O)(OCCCC)OCCCC)P(=O)(OCCCC)OCCCC
InChI
InChI=1S/C24H52O7P2/c1-6-11-16-17-18-19-24(32(25,27-20-12-7-2)28-21-13-8-3)31-33(26,29-22-14-9-4)30-23-15-10-5/h24H,6-23H2,1-5H3
InChIKey
QNOZMWDCWIPPNY-UHFFFAOYSA-N
Compound name
dibutyl 1-dibutoxyphosphoryloctyl phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

514.31885 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.32613 230.6
[M+Na]+ 537.30807 233.4
[M-H]- 513.31157 222.4
[M+NH4]+ 532.35267 236.8
[M+K]+ 553.28201 230.4
[M+H-H2O]+ 497.31611 215.1
[M+HCOO]- 559.31705 245.3
[M+CH3COO]- 573.33270 248.1
[M+Na-2H]- 535.29352 213.1
[M]+ 514.31830 230.4
[M]- 514.31940 230.4
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.