CID 28971707

5-(4-propanoylphenoxy)pentanoic acid

Structural Information

Molecular Formula
C14H18O4
SMILES
CCC(=O)C1=CC=C(C=C1)OCCCCC(=O)O
InChI
InChI=1S/C14H18O4/c1-2-13(15)11-6-8-12(9-7-11)18-10-4-3-5-14(16)17/h6-9H,2-5,10H2,1H3,(H,16,17)
InChIKey
CNCXTAFWDQHHGT-UHFFFAOYSA-N
Compound name
5-(4-propanoylphenoxy)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.12051 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.12779 157.3
[M+Na]+ 273.10973 162.9
[M-H]- 249.11323 159.1
[M+NH4]+ 268.15433 173.6
[M+K]+ 289.08367 160.8
[M+H-H2O]+ 233.11777 150.8
[M+HCOO]- 295.11871 178.0
[M+CH3COO]- 309.13436 193.0
[M+Na-2H]- 271.09518 159.2
[M]+ 250.11996 160.7
[M]- 250.12106 160.7
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.