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]+ 353.138346 185.8
[M+Na]+ 375.120288 193.4
[M-H]- 351.123794 188.1
[M+NH4]+ 370.164893 195.8
[M+K]+ 391.094228 187.2
[M+H-H2O]+ 335.128330 171.4
[M+HCOO]- 397.129271 200.0
[M+CH3COO]- 411.144921 216.3
[M+Na-2H]- 373.105736 184.7
[M]+ 352.13052142 183.8
[M]- 352.13161858 183.8
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.