CID 494728

Nsc629864

Structural Information

Molecular Formula
C12H21O5P
SMILES
CCOP(=O)(C1C2CCCCC2OC1=O)OCC
InChI
InChI=1S/C12H21O5P/c1-3-15-18(14,16-4-2)11-9-7-5-6-8-10(9)17-12(11)13/h9-11H,3-8H2,1-2H3
InChIKey
LEBYUNYOSXULBK-UHFFFAOYSA-N
Compound name
3-diethoxyphosphoryl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.11267 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.11995 162.5
[M+Na]+ 299.10189 167.5
[M-H]- 275.10539 165.3
[M+NH4]+ 294.14649 180.5
[M+K]+ 315.07583 167.9
[M+H-H2O]+ 259.10993 155.3
[M+HCOO]- 321.11087 184.7
[M+CH3COO]- 335.12652 197.7
[M+Na-2H]- 297.08734 163.4
[M]+ 276.11212 165.2
[M]- 276.11322 165.2
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.