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

8
Patents

414.2559 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.263176 208.6
[M+Na]+ 437.245118 212.3
[M-H]- 413.248624 216.7
[M+NH4]+ 432.289723 218.4
[M+K]+ 453.219058 205.6
[M+H-H2O]+ 397.253160 197.5
[M+HCOO]- 459.254101 228.4
[M+CH3COO]- 473.269751 229.2
[M+Na-2H]- 435.230566 207.2
[M]+ 414.25535142 212.3
[M]- 414.25644858 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