CID 381864

Nsc669033

Structural Information

Molecular Formula
C25H40O8PS2
SMILES
CCCC[P+](CCCC)(CCCC)C(C(=C1SC(=C(S1)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC
InChI
InChI=1S/C25H40O8PS2/c1-8-11-14-34(15-12-9-2,16-13-10-3)18(22(27)31-5)17(21(26)30-4)25-35-19(23(28)32-6)20(36-25)24(29)33-7/h18H,8-16H2,1-7H3/q+1
InChIKey
QSMWVZYZAFTQDZ-UHFFFAOYSA-N
Compound name
[3-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-1,4-dimethoxy-1,4-dioxobutan-2-yl]-tributylphosphanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

563.19025 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.19753 244.5
[M+Na]+ 586.17947 249.8
[M-H]- 562.18297 240.6
[M+NH4]+ 581.22407 256.6
[M+K]+ 602.15341 245.3
[M+H-H2O]+ 546.18751 236.8
[M+HCOO]- 608.18845 252.8
[M+CH3COO]- 622.20410 240.3
[M+Na-2H]- 584.16492 229.8
[M]+ 563.18970 246.3
[M]- 563.19080 246.3
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.