CID 106721

Benzoic acid, 4-hexyl-, 4-(2-methylbutoxy)phenyl ester

Structural Information

Molecular Formula
C24H32O3
SMILES
CCCCCCC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)OCC(C)CC
InChI
InChI=1S/C24H32O3/c1-4-6-7-8-9-20-10-12-21(13-11-20)24(25)27-23-16-14-22(15-17-23)26-18-19(3)5-2/h10-17,19H,4-9,18H2,1-3H3
InChIKey
MDEYNNRJPWNYRT-UHFFFAOYSA-N
Compound name
[4-(2-methylbutoxy)phenyl] 4-hexylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.23514 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.242416 194.9
[M+Na]+ 391.224358 198.5
[M-H]- 367.227864 200.2
[M+NH4]+ 386.268963 207.0
[M+K]+ 407.198298 194.5
[M+H-H2O]+ 351.232400 185.6
[M+HCOO]- 413.233341 214.6
[M+CH3COO]- 427.248991 220.3
[M+Na-2H]- 389.209806 193.6
[M]+ 368.23459142 200.4
[M]- 368.23568858 200.4
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

No patent data available for this compound.