CID 3084945

50802-52-3

Structural Information

Molecular Formula
C24H32O3
SMILES
CCCCCCOC1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)CCCCC
InChI
InChI=1S/C24H32O3/c1-3-5-7-9-19-26-22-15-17-23(18-16-22)27-24(25)21-13-11-20(12-14-21)10-8-6-4-2/h11-18H,3-10,19H2,1-2H3
InChIKey
QOSDDNTYRMLJLY-UHFFFAOYSA-N
Compound name
(4-hexoxyphenyl) 4-pentylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
Patents

368.23514 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.24242 194.8
[M+Na]+ 391.22436 198.7
[M-H]- 367.22786 200.0
[M+NH4]+ 386.26896 206.9
[M+K]+ 407.19830 194.1
[M+H-H2O]+ 351.23240 185.3
[M+HCOO]- 413.23334 215.5
[M+CH3COO]- 427.24899 219.4
[M+Na-2H]- 389.20981 194.7
[M]+ 368.23459 200.9
[M]- 368.23569 200.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe