CID 68610

1,3-bis(4-carboxyphenoxy)propane

Structural Information

Molecular Formula
C17H16O6
SMILES
C1=CC(=CC=C1C(=O)O)OCCCOC2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C17H16O6/c18-16(19)12-2-6-14(7-3-12)22-10-1-11-23-15-8-4-13(5-9-15)17(20)21/h2-9H,1,10-11H2,(H,18,19)(H,20,21)
InChIKey
VBISQLWPGDULSX-UHFFFAOYSA-N
Compound name
4-[3-(4-carboxyphenoxy)propoxy]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

25
References

1241
Patents

316.0947 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.101976 170.0
[M+Na]+ 339.083918 175.5
[M-H]- 315.087424 173.9
[M+NH4]+ 334.128523 182.3
[M+K]+ 355.057858 172.9
[M+H-H2O]+ 299.091960 162.0
[M+HCOO]- 361.092901 189.9
[M+CH3COO]- 375.108551 201.1
[M+Na-2H]- 337.069366 171.9
[M]+ 316.09415142 173.1
[M]- 316.09524858 173.1
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