CID 496779

Nsc699030

Structural Information

Molecular Formula
C13H21O5P
SMILES
CCOP(=O)(C12CC(C=CC1COC2=O)C)OCC
InChI
InChI=1S/C13H21O5P/c1-4-17-19(15,18-5-2)13-8-10(3)6-7-11(13)9-16-12(13)14/h6-7,10-11H,4-5,8-9H2,1-3H3
InChIKey
YRFYAMXIDJQUQT-UHFFFAOYSA-N
Compound name
7a-diethoxyphosphoryl-6-methyl-3,3a,6,7-tetrahydro-2-benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.11267 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.11995 164.6
[M+Na]+ 311.10189 171.2
[M-H]- 287.10539 167.9
[M+NH4]+ 306.14649 184.3
[M+K]+ 327.07583 171.4
[M+H-H2O]+ 271.10993 158.0
[M+HCOO]- 333.11087 188.0
[M+CH3COO]- 347.12652 199.7
[M+Na-2H]- 309.08734 167.5
[M]+ 288.11212 169.4
[M]- 288.11322 169.4
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.