CID 129316442

5-(4-(4-(prop-2-yn-1-yloxy)benzoyl)phenoxy)pentanoic acid

Structural Information

Molecular Formula
C21H20O5
SMILES
C#CCOC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)OCCCCC(=O)O
InChI
InChI=1S/C21H20O5/c1-2-14-25-18-10-6-16(7-11-18)21(24)17-8-12-19(13-9-17)26-15-4-3-5-20(22)23/h1,6-13H,3-5,14-15H2,(H,22,23)
InChIKey
PVDBYWSDYKTIBJ-UHFFFAOYSA-N
Compound name
5-[4-(4-prop-2-ynoxybenzoyl)phenoxy]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.13107 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.13835 181.6
[M+Na]+ 375.12029 193.1
[M+NH4]+ 370.16489 183.6
[M+K]+ 391.09423 183.7
[M-H]- 351.12379 175.3
[M+Na-2H]- 373.10574 184.1
[M]+ 352.13052 180.5
[M]- 352.13162 180.5
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.