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]+ 235.109376 154.0
[M+Na]+ 257.091318 158.7
[M-H]- 233.094824 151.3
[M+NH4]+ 252.135923 176.4
[M+K]+ 273.065258 160.9
[M+H-H2O]+ 217.099360 146.4
[M+HCOO]- 279.100301 168.5
[M+CH3COO]- 293.115951 193.7
[M+Na-2H]- 255.076766 165.5
[M]+ 234.10155142 161.5
[M]- 234.10264858 161.5
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