CID 18534

3196-56-3

Structural Information

Molecular Formula
C5H9O3PS
SMILES
CC12COP(=S)(OC1)OC2
InChI
InChI=1S/C5H9O3PS/c1-5-2-6-9(10,7-3-5)8-4-5/h2-4H2,1H3
InChIKey
OKSHJMXSMVSYAW-UHFFFAOYSA-N
Compound name
4-methyl-1-sulfanylidene-2,6,7-trioxa-1lambda5-phosphabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

180.001 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.00828 128.6
[M+Na]+ 202.99022 135.3
[M-H]- 178.99372 126.7
[M+NH4]+ 198.03482 153.8
[M+K]+ 218.96416 138.5
[M+H-H2O]+ 162.99826 122.8
[M+HCOO]- 224.99920 140.7
[M+CH3COO]- 239.01485 141.0
[M+Na-2H]- 200.97567 141.5
[M]+ 180.00045 135.5
[M]- 180.00155 135.5
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