CID 200165

2,6,7-trioxa-1-phosphabicyclo(2.2.2)octane-4-methanol, 1-sulfide

Structural Information

Molecular Formula
C5H9O4PS
SMILES
C1C2(COP(=S)(O1)OC2)CO
InChI
InChI=1S/C5H9O4PS/c6-1-5-2-7-10(11,8-3-5)9-4-5/h6H,1-4H2
InChIKey
IZDACOCJCGTEMV-UHFFFAOYSA-N
Compound name
(1-sulfanylidene-2,6,7-trioxa-1lambda5-phosphabicyclo[2.2.2]octan-4-yl)methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

195.99591 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.00319 132.2
[M+Na]+ 218.98513 138.4
[M-H]- 194.98863 128.8
[M+NH4]+ 214.02973 156.0
[M+K]+ 234.95907 141.3
[M+H-H2O]+ 178.99317 126.7
[M+HCOO]- 240.99411 143.0
[M+CH3COO]- 255.00976 143.9
[M+Na-2H]- 216.97058 145.2
[M]+ 195.99536 139.0
[M]- 195.99646 139.0
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

patents stripe