CID 108825

4-pentylphenyl 4-pentyl-4'-biphenylcarboxylate

Structural Information

Molecular Formula
C29H34O2
SMILES
CCCCCC1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)OC3=CC=C(C=C3)CCCCC
InChI
InChI=1S/C29H34O2/c1-3-5-7-9-23-11-15-25(16-12-23)26-17-19-27(20-18-26)29(30)31-28-21-13-24(14-22-28)10-8-6-4-2/h11-22H,3-10H2,1-2H3
InChIKey
HYRFINJDWFLMME-UHFFFAOYSA-N
Compound name
(4-pentylphenyl) 4-(4-pentylphenyl)benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
Patents

414.2559 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.26318 208.6
[M+Na]+ 437.24512 212.3
[M-H]- 413.24862 216.7
[M+NH4]+ 432.28972 218.4
[M+K]+ 453.21906 205.6
[M+H-H2O]+ 397.25316 197.5
[M+HCOO]- 459.25410 228.4
[M+CH3COO]- 473.26975 229.2
[M+Na-2H]- 435.23057 207.2
[M]+ 414.25535 212.3
[M]- 414.25645 212.3
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