CID 44630445

4-butoxyphenyl 4-pentylbenzoate

Structural Information

Molecular Formula
C22H28O3
SMILES
CCCCCC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)OCCCC
InChI
InChI=1S/C22H28O3/c1-3-5-7-8-18-9-11-19(12-10-18)22(23)25-21-15-13-20(14-16-21)24-17-6-4-2/h9-16H,3-8,17H2,1-2H3
InChIKey
LEJYVZMFIRFBCQ-UHFFFAOYSA-N
Compound name
(4-butoxyphenyl) 4-pentylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

340.20386 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.211136 185.6
[M+Na]+ 363.193078 190.4
[M-H]- 339.196584 191.3
[M+NH4]+ 358.237683 199.0
[M+K]+ 379.167018 186.3
[M+H-H2O]+ 323.201120 176.6
[M+HCOO]- 385.202061 207.1
[M+CH3COO]- 399.217711 213.6
[M+Na-2H]- 361.178526 186.6
[M]+ 340.20331142 191.1
[M]- 340.20440858 191.1
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