CID 109346

Einecs 270-219-6

Structural Information

Molecular Formula
C18H35O6PS2
SMILES
CCCCOC(=O)CC(C(=O)OCCCC)SP(=S)(OCCC)OCCC
InChI
InChI=1S/C18H35O6PS2/c1-5-9-13-21-17(19)15-16(18(20)22-14-10-6-2)27-25(26,23-11-7-3)24-12-8-4/h16H,5-15H2,1-4H3
InChIKey
HSVNXSQHXKNAOX-UHFFFAOYSA-N
Compound name
dibutyl 2-dipropoxyphosphinothioylsulfanylbutanedioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

442.16125 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.16853 203.8
[M+Na]+ 465.15047 204.1
[M-H]- 441.15397 208.8
[M+NH4]+ 460.19507 225.2
[M+K]+ 481.12441 201.2
[M+H-H2O]+ 425.15851 193.6
[M+HCOO]- 487.15945 229.1
[M+CH3COO]- 501.17510 227.7
[M+Na-2H]- 463.13592 196.5
[M]+ 442.16070 222.9
[M]- 442.16180 222.9
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

patents stripe