CID 44152697

Triphosphoric acid, 2-(2-butoxyethoxy)ethyl ester

Structural Information

Molecular Formula
C8H21O12P3
SMILES
CCCCOCCOCCOP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChI
InChI=1S/C8H21O12P3/c1-2-3-4-16-5-6-17-7-8-18-22(12,13)20-23(14,15)19-21(9,10)11/h2-8H2,1H3,(H,12,13)(H,14,15)(H2,9,10,11)
InChIKey
MYITZJGIAVHCPW-UHFFFAOYSA-N
Compound name
[2-(2-butoxyethoxy)ethoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.0246 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.03188 193.7
[M+Na]+ 425.01382 191.7
[M-H]- 401.01732 193.8
[M+NH4]+ 420.05842 195.4
[M+K]+ 440.98776 181.7
[M+H-H2O]+ 385.02186 167.1
[M+HCOO]- 447.02280 211.3
[M+CH3COO]- 461.03845 209.6
[M+Na-2H]- 422.99927 175.6
[M]+ 402.02405 191.1
[M]- 402.02515 191.1
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.