CID 15066

Methyl bicyclophosphate

Structural Information

Molecular Formula
C5H9O4P
SMILES
CC12COP(=O)(OC1)OC2
InChI
InChI=1S/C5H9O4P/c1-5-2-7-10(6,8-3-5)9-4-5/h2-4H2,1H3
InChIKey
SEOXVQTUPVKLTH-UHFFFAOYSA-N
Compound name
4-methyl-2,6,7-trioxa-1lambda5-phosphabicyclo[2.2.2]octane 1-oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

164.02385 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.031126 129.4
[M+Na]+ 187.013068 136.4
[M-H]- 163.016574 127.9
[M+NH4]+ 182.057673 154.7
[M+K]+ 202.987008 139.7
[M+H-H2O]+ 147.021110 122.9
[M+HCOO]- 209.022051 145.8
[M+CH3COO]- 223.037701 179.1
[M+Na-2H]- 184.998516 143.8
[M]+ 164.02330142 135.5
[M]- 164.02439858 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

literature stripe

Patent stripe

patents stripe