CID 446896

N-hexylphosphonate ethyl ester

Structural Information

Molecular Formula
C8H19O3P
SMILES
CCCCCCP(=O)(O)OCC
InChI
InChI=1S/C8H19O3P/c1-3-5-6-7-8-12(9,10)11-4-2/h3-8H2,1-2H3,(H,9,10)
InChIKey
XPLOQMVUXWZLET-UHFFFAOYSA-N
Compound name
ethoxy(hexyl)phosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

202
Patents

194.10718 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.11446 149.1
[M+Na]+ 217.09640 155.3
[M-H]- 193.09990 146.5
[M+NH4]+ 212.14100 168.7
[M+K]+ 233.07034 154.5
[M+H-H2O]+ 177.10444 142.4
[M+HCOO]- 239.10538 175.2
[M+CH3COO]- 253.12103 183.0
[M+Na-2H]- 215.08185 151.6
[M]+ 194.10663 154.1
[M]- 194.10773 154.1
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

No patent data available for this compound.