CID 134876465

4-tert-butyl 1-methyl 2-(diethoxyphosphoryl)butanedioate

Structural Information

Molecular Formula
C13H25O7P
SMILES
CCOP(=O)(C(CC(=O)OC(C)(C)C)C(=O)OC)OCC
InChI
InChI=1S/C13H25O7P/c1-7-18-21(16,19-8-2)10(12(15)17-6)9-11(14)20-13(3,4)5/h10H,7-9H2,1-6H3
InChIKey
WHRZRPGTSZOFKU-UHFFFAOYSA-N
Compound name
4-O-tert-butyl 1-O-methyl 2-diethoxyphosphorylbutanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.1338 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.14108 174.9
[M+Na]+ 347.12302 184.5
[M-H]- 323.12652 178.1
[M+NH4]+ 342.16762 186.9
[M+K]+ 363.09696 181.8
[M+H-H2O]+ 307.13106 167.8
[M+HCOO]- 369.13200 192.5
[M+CH3COO]- 383.14765 207.6
[M+Na-2H]- 345.10847 174.8
[M]+ 324.13325 180.0
[M]- 324.13435 180.0
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

No patent data available for this compound.