CID 107160

Carb-n-butoxy malaoxon

Structural Information

Molecular Formula
C14H27O7PS
SMILES
CCCCOC(=O)CC(C(=O)OCCCC)SP(=O)(OC)OC
InChI
InChI=1S/C14H27O7PS/c1-5-7-9-20-13(15)11-12(14(16)21-10-8-6-2)23-22(17,18-3)19-4/h12H,5-11H2,1-4H3
InChIKey
BBAFBNIWIFHJBM-UHFFFAOYSA-N
Compound name
dibutyl 2-dimethoxyphosphorylsulfanylbutanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.12152 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.12880 185.9
[M+Na]+ 393.11074 188.7
[M-H]- 369.11424 191.6
[M+NH4]+ 388.15534 204.5
[M+K]+ 409.08468 188.9
[M+H-H2O]+ 353.11878 176.9
[M+HCOO]- 415.11972 209.6
[M+CH3COO]- 429.13537 214.4
[M+Na-2H]- 391.09619 181.5
[M]+ 370.12097 199.0
[M]- 370.12207 199.0
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.