CID 232681

Nsc30516

Structural Information

Molecular Formula
C16H25O6PS2
SMILES
CCOC(=O)CC(C(=O)OCC)SP1(=S)OCC2(CCC=CC2)CO1
InChI
InChI=1S/C16H25O6PS2/c1-3-19-14(17)10-13(15(18)20-4-2)25-23(24)21-11-16(12-22-23)8-6-5-7-9-16/h5-6,13H,3-4,7-12H2,1-2H3
InChIKey
HGFZOXXZCXTEIO-UHFFFAOYSA-N
Compound name
diethyl 2-[(3-sulfanylidene-2,4-dioxa-3lambda5-phosphaspiro[5.5]undec-9-en-3-yl)sulfanyl]butanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

408.083 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.09028 184.0
[M+Na]+ 431.07222 185.3
[M-H]- 407.07572 186.8
[M+NH4]+ 426.11682 196.3
[M+K]+ 447.04616 186.1
[M+H-H2O]+ 391.08026 176.1
[M+HCOO]- 453.08120 193.2
[M+CH3COO]- 467.09685 215.6
[M+Na-2H]- 429.05767 183.4
[M]+ 408.08245 187.7
[M]- 408.08355 187.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.