CID 44148721

Triphosphoric acid, 2-(hexyloxy)ethyl ester

Structural Information

Molecular Formula
C8H21O11P3
SMILES
CCCCCCOCCOP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChI
InChI=1S/C8H21O11P3/c1-2-3-4-5-6-16-7-8-17-21(12,13)19-22(14,15)18-20(9,10)11/h2-8H2,1H3,(H,12,13)(H,14,15)(H2,9,10,11)
InChIKey
HVJAIELIHZCBGI-UHFFFAOYSA-N
Compound name
[2-hexoxyethoxy(hydroxy)phosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.02966 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.03694 188.0
[M+Na]+ 409.01888 186.6
[M-H]- 385.02238 187.5
[M+NH4]+ 404.06348 189.1
[M+K]+ 424.99282 176.7
[M+H-H2O]+ 369.02692 161.4
[M+HCOO]- 431.02786 205.9
[M+CH3COO]- 445.04351 207.3
[M+Na-2H]- 407.00433 170.6
[M]+ 386.02911 184.8
[M]- 386.03021 184.8
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.