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 167.8
[M+Na]+ 301.14102 171.4
[M-H]- 277.14452 168.9
[M+NH4]+ 296.18562 182.6
[M+K]+ 317.11496 169.4
[M+H-H2O]+ 261.14906 160.8
[M+HCOO]- 323.15000 186.8
[M+CH3COO]- 337.16565 198.0
[M+Na-2H]- 299.12647 168.0
[M]+ 278.15125 170.8
[M]- 278.15235 170.8
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

patents stripe