CID 71363147

4-(pentyloxy)phenyl 4-butylbenzoate

Structural Information

Molecular Formula
C22H28O3
SMILES
CCCCCOC1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)CCCC
InChI
InChI=1S/C22H28O3/c1-3-5-7-17-24-20-13-15-21(16-14-20)25-22(23)19-11-9-18(10-12-19)8-6-4-2/h9-16H,3-8,17H2,1-2H3
InChIKey
GPDMVKQFNWEQJB-UHFFFAOYSA-N
Compound name
(4-pentoxyphenyl) 4-butylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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

No patent data available for this compound.