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 154.0
[M+Na]+ 257.09132 158.7
[M-H]- 233.09482 151.3
[M+NH4]+ 252.13592 176.4
[M+K]+ 273.06526 160.9
[M+H-H2O]+ 217.09936 146.4
[M+HCOO]- 279.10030 168.5
[M+CH3COO]- 293.11595 193.7
[M+Na-2H]- 255.07677 165.5
[M]+ 234.10155 161.5
[M]- 234.10265 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