CID 5271411

73514-93-9

Structural Information

Molecular Formula
C17H27O6P
SMILES
CCOP(=O)(CCCCCCOC1=CC=C(C=C1)C(=O)O)OCC
InChI
InChI=1S/C17H27O6P/c1-3-22-24(20,23-4-2)14-8-6-5-7-13-21-16-11-9-15(10-12-16)17(18)19/h9-12H,3-8,13-14H2,1-2H3,(H,18,19)
InChIKey
HIHOGATWRDKQMP-UHFFFAOYSA-N
Compound name
4-(6-diethoxyphosphorylhexoxy)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

358.1545 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.16178 187.7
[M+Na]+ 381.14372 191.6
[M-H]- 357.14722 187.6
[M+NH4]+ 376.18832 200.1
[M+K]+ 397.11766 190.1
[M+H-H2O]+ 341.15176 178.0
[M+HCOO]- 403.15270 212.2
[M+CH3COO]- 417.16835 212.7
[M+Na-2H]- 379.12917 186.9
[M]+ 358.15395 196.4
[M]- 358.15505 196.4
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