CID 3086744

N,n'''-di-((o,o-dimethylthiophosphate))-n,n''-dispirotripiperazinium dichloride

Structural Information

Molecular Formula
C16H36N4O4P2S2
SMILES
COP(=S)(N1CC[N+]2(CC1)CC[N+]3(CCN(CC3)P(=S)(OC)OC)CC2)OC
InChI
InChI=1S/C16H36N4O4P2S2/c1-21-25(27,22-2)17-5-9-19(10-6-17)13-15-20(16-14-19)11-7-18(8-12-20)26(28,23-3)24-4/h5-16H2,1-4H3/q+2
InChIKey
FEVTVTNUQNEQJW-UHFFFAOYSA-N
Compound name
(12-dimethoxyphosphinothioyl-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl)-dimethoxy-sulfanylidene-lambda5-phosphane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

474.1653 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.17258 179.0
[M+Na]+ 497.15452 177.9
[M-H]- 473.15802 176.1
[M+NH4]+ 492.19912 186.5
[M+K]+ 513.12846 166.4
[M+H-H2O]+ 457.16256 171.0
[M+HCOO]- 519.16350 185.1
[M+CH3COO]- 533.17915 214.5
[M+Na-2H]- 495.13997 186.2
[M]+ 474.16475 170.8
[M]- 474.16585 170.8
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.