CID 29677

Malonate malaoxon

Structural Information

Molecular Formula
C11H21O7PS
SMILES
CCOC(=O)C(C(=O)OCC)SP(=O)(OCC)OCC
InChI
InChI=1S/C11H21O7PS/c1-5-15-10(12)9(11(13)16-6-2)20-19(14,17-7-3)18-8-4/h9H,5-8H2,1-4H3
InChIKey
MGEGZTZZXITGDL-UHFFFAOYSA-N
Compound name
diethyl 2-diethoxyphosphorylsulfanylpropanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.07455 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.08183 172.0
[M+Na]+ 351.06377 176.1
[M-H]- 327.06727 170.5
[M+NH4]+ 346.10837 192.8
[M+K]+ 367.03771 177.1
[M+H-H2O]+ 311.07181 163.6
[M+HCOO]- 373.07275 199.0
[M+CH3COO]- 387.08840 205.6
[M+Na-2H]- 349.04922 169.1
[M]+ 328.07400 184.1
[M]- 328.07510 184.1
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.