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

1152
Patents

316.0947 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.10198 171.4
[M+Na]+ 339.08392 182.8
[M+NH4]+ 334.12852 176.5
[M+K]+ 355.05786 178.1
[M-H]- 315.08742 172.5
[M+Na-2H]- 337.06937 177.0
[M]+ 316.09415 173.0
[M]- 316.09525 173.0
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