CID 3016539

50649-56-4

Structural Information

Molecular Formula
C26H36O3
SMILES
CCCCCCCCOC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)CCCCC
InChI
InChI=1S/C26H36O3/c1-3-5-7-8-9-11-21-28-24-19-15-23(16-20-24)26(27)29-25-17-13-22(14-18-25)12-10-6-4-2/h13-20H,3-12,21H2,1-2H3
InChIKey
BDTRDPSFINNZRW-UHFFFAOYSA-N
Compound name
(4-pentylphenyl) 4-octoxybenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

37
Patents

396.26645 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.27373 203.9
[M+Na]+ 419.25567 206.9
[M-H]- 395.25917 208.7
[M+NH4]+ 414.30027 214.8
[M+K]+ 435.22961 201.8
[M+H-H2O]+ 379.26371 194.0
[M+HCOO]- 441.26465 223.9
[M+CH3COO]- 455.28030 225.3
[M+Na-2H]- 417.24112 202.6
[M]+ 396.26590 210.7
[M]- 396.26700 210.7
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