CID 1797820

4-oxo-4-[4-(pentyloxy)phenyl]butanoic acid

Structural Information

Molecular Formula
C15H20O4
SMILES
CCCCCOC1=CC=C(C=C1)C(=O)CCC(=O)O
InChI
InChI=1S/C15H20O4/c1-2-3-4-11-19-13-7-5-12(6-8-13)14(16)9-10-15(17)18/h5-8H,2-4,9-11H2,1H3,(H,17,18)
InChIKey
ITNXYZGVXLVWDS-UHFFFAOYSA-N
Compound name
4-oxo-4-(4-pentoxyphenyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

264.13617 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.14345 162.0
[M+Na]+ 287.12539 167.1
[M-H]- 263.12889 163.5
[M+NH4]+ 282.16999 177.7
[M+K]+ 303.09933 164.8
[M+H-H2O]+ 247.13343 155.2
[M+HCOO]- 309.13437 182.3
[M+CH3COO]- 323.15002 196.0
[M+Na-2H]- 285.11084 163.4
[M]+ 264.13562 165.7
[M]- 264.13672 165.7
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