CID 112159

76260-42-9

Structural Information

Molecular Formula
C29H34O2
SMILES
CCC(C)CC1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)OC3=CC=C(C=C3)CC(C)CC
InChI
InChI=1S/C29H34O2/c1-5-21(3)19-23-7-11-25(12-8-23)26-13-15-27(16-14-26)29(30)31-28-17-9-24(10-18-28)20-22(4)6-2/h7-18,21-22H,5-6,19-20H2,1-4H3
InChIKey
RHUXKIANICSJAI-UHFFFAOYSA-N
Compound name
[4-(2-methylbutyl)phenyl] 4-[4-(2-methylbutyl)phenyl]benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

13
Patents

414.2559 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.26318 207.7
[M+Na]+ 437.24512 210.9
[M-H]- 413.24862 216.0
[M+NH4]+ 432.28972 217.4
[M+K]+ 453.21906 205.4
[M+H-H2O]+ 397.25316 197.1
[M+HCOO]- 459.25410 225.6
[M+CH3COO]- 473.26975 230.9
[M+Na-2H]- 435.23057 204.2
[M]+ 414.25535 210.4
[M]- 414.25645 210.4
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