CID 4369425

Hexylphosphonic acid (r)-2-methyl-3-phenylpropyl ester

Structural Information

Molecular Formula
C16H27O3P
SMILES
CCCCCCP(=O)(O)OC[C@H](C)CC1=CC=CC=C1
InChI
InChI=1S/C16H27O3P/c1-3-4-5-9-12-20(17,18)19-14-15(2)13-16-10-7-6-8-11-16/h6-8,10-11,15H,3-5,9,12-14H2,1-2H3,(H,17,18)/t15-/m1/s1
InChIKey
MMTDYBZZRYOMFD-OAHLLOKOSA-N
Compound name
hexyl-[(2R)-2-methyl-3-phenylpropoxy]phosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.16977 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.17705 178.5
[M+Na]+ 321.15899 182.1
[M-H]- 297.16249 178.2
[M+NH4]+ 316.20359 193.4
[M+K]+ 337.13293 179.3
[M+H-H2O]+ 281.16703 169.3
[M+HCOO]- 343.16797 202.4
[M+CH3COO]- 357.18362 203.2
[M+Na-2H]- 319.14444 177.9
[M]+ 298.16922 182.9
[M]- 298.17032 182.9
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

No patent data available for this compound.