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

6910
Patents

194.10718 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.114456 149.1
[M+Na]+ 217.096398 155.3
[M-H]- 193.099904 146.5
[M+NH4]+ 212.141003 168.7
[M+K]+ 233.070338 154.5
[M+H-H2O]+ 177.104440 142.4
[M+HCOO]- 239.105381 175.2
[M+CH3COO]- 253.121031 183.0
[M+Na-2H]- 215.081846 151.6
[M]+ 194.10663142 154.1
[M]- 194.10772858 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

literature stripe

Patent stripe

patents stripe