CID 3042594

1,3-propanediol, 2-hexyl-2-(hydroxymethyl)-, cyclic phosphate (1:1)

Structural Information

Molecular Formula
C10H19O4P
SMILES
CCCCCCC12COP(=O)(OC1)OC2
InChI
InChI=1S/C10H19O4P/c1-2-3-4-5-6-10-7-12-15(11,13-8-10)14-9-10/h2-9H2,1H3
InChIKey
DFDPHDKMRMYRIC-UHFFFAOYSA-N
Compound name
4-hexyl-2,6,7-trioxa-1lambda5-phosphabicyclo[2.2.2]octane 1-oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

234.1021 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.10938 154.9
[M+Na]+ 257.09132 163.9
[M+NH4]+ 252.13592 166.5
[M+K]+ 273.06526 154.7
[M-H]- 233.09482 155.6
[M+Na-2H]- 255.07677 152.8
[M]+ 234.10155 156.6
[M]- 234.10265 156.6
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