CID 3039562

Glutaric acid, alpha-butylbenzyl ester

Structural Information

Molecular Formula
C16H22O4
SMILES
CCCCC(C1=CC=CC=C1)OC(=O)CCCC(=O)O
InChI
InChI=1S/C16H22O4/c1-2-3-10-14(13-8-5-4-6-9-13)20-16(19)12-7-11-15(17)18/h4-6,8-9,14H,2-3,7,10-12H2,1H3,(H,17,18)
InChIKey
BPPZLCOVTJPHFG-UHFFFAOYSA-N
Compound name
5-oxo-5-(1-phenylpentoxy)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

278.1518 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.15908 167.0
[M+Na]+ 301.14102 176.1
[M+NH4]+ 296.18562 172.4
[M+K]+ 317.11496 171.1
[M-H]- 277.14452 166.4
[M+Na-2H]- 299.12647 170.1
[M]+ 278.15125 167.7
[M]- 278.15235 167.7
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

patents stripe