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

3
Patents

278.1518 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.159076 167.8
[M+Na]+ 301.141018 171.4
[M-H]- 277.144524 168.9
[M+NH4]+ 296.185623 182.6
[M+K]+ 317.114958 169.4
[M+H-H2O]+ 261.149060 160.8
[M+HCOO]- 323.150001 186.8
[M+CH3COO]- 337.165651 198.0
[M+Na-2H]- 299.126466 168.0
[M]+ 278.15125142 170.8
[M]- 278.15234858 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