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]+ 369.24242 194.9
[M+Na]+ 391.22436 198.5
[M-H]- 367.22786 200.2
[M+NH4]+ 386.26896 207.0
[M+K]+ 407.19830 194.5
[M+H-H2O]+ 351.23240 185.6
[M+HCOO]- 413.23334 214.6
[M+CH3COO]- 427.24899 220.3
[M+Na-2H]- 389.20981 193.6
[M]+ 368.23459 200.4
[M]- 368.23569 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.