CID 5271409

73515-02-3

Structural Information

Molecular Formula
C19H31O6P
SMILES
CCOC(=O)C1=CC=C(C=C1)OCCCCCCP(=O)(OCC)OCC
InChI
InChI=1S/C19H31O6P/c1-4-22-19(20)17-11-13-18(14-12-17)23-15-9-7-8-10-16-26(21,24-5-2)25-6-3/h11-14H,4-10,15-16H2,1-3H3
InChIKey
NMVJWSZGNNBFMW-UHFFFAOYSA-N
Compound name
ethyl 4-(6-diethoxyphosphorylhexoxy)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

386.18582 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.19310 196.6
[M+Na]+ 409.17504 200.3
[M-H]- 385.17854 197.7
[M+NH4]+ 404.21964 208.7
[M+K]+ 425.14898 199.1
[M+H-H2O]+ 369.18308 186.3
[M+HCOO]- 431.18402 222.0
[M+CH3COO]- 445.19967 220.4
[M+Na-2H]- 407.16049 195.3
[M]+ 386.18527 208.0
[M]- 386.18637 208.0
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.