CID 15067

4-methyl-2,6,7-trioxa-1-phosphabicyclo[2.2.2]octane

Structural Information

Molecular Formula
C5H9O3P
SMILES
CC12COP(OC1)OC2
InChI
InChI=1S/C5H9O3P/c1-5-2-6-9(7-3-5)8-4-5/h2-4H2,1H3
InChIKey
OMAIORNZIIDXOB-UHFFFAOYSA-N
Compound name
4-methyl-2,6,7-trioxa-1-phosphabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

121
Patents

148.02893 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.036206 128.6
[M+Na]+ 171.018148 134.3
[M-H]- 147.021654 126.7
[M+NH4]+ 166.062753 152.6
[M+K]+ 186.992088 137.6
[M+H-H2O]+ 131.026190 122.0
[M+HCOO]- 193.027131 144.7
[M+CH3COO]- 207.042781 141.0
[M+Na-2H]- 169.003596 141.5
[M]+ 148.02838142 133.4
[M]- 148.02947858 133.4
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