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

24
Patents

340.20386 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.21114 185.6
[M+Na]+ 363.19308 190.4
[M-H]- 339.19658 191.3
[M+NH4]+ 358.23768 199.0
[M+K]+ 379.16702 186.3
[M+H-H2O]+ 323.20112 176.6
[M+HCOO]- 385.20206 207.1
[M+CH3COO]- 399.21771 213.6
[M+Na-2H]- 361.17853 186.6
[M]+ 340.20331 191.1
[M]- 340.20441 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