CID 3084946

4-n-heptyloxyphenol 4-n-pentylbenzoate

Structural Information

Molecular Formula
C25H34O3
SMILES
CCCCCCCOC1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)CCCCC
InChI
InChI=1S/C25H34O3/c1-3-5-7-8-10-20-27-23-16-18-24(19-17-23)28-25(26)22-14-12-21(13-15-22)11-9-6-4-2/h12-19H,3-11,20H2,1-2H3
InChIKey
WZNRFIHLJAONQM-UHFFFAOYSA-N
Compound name
(4-heptoxyphenyl) 4-pentylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.2508 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.258076 199.4
[M+Na]+ 405.240018 202.8
[M-H]- 381.243524 204.3
[M+NH4]+ 400.284623 210.9
[M+K]+ 421.213958 198.0
[M+H-H2O]+ 365.248060 189.7
[M+HCOO]- 427.249001 219.7
[M+CH3COO]- 441.264651 222.4
[M+Na-2H]- 403.225466 198.7
[M]+ 382.25025142 205.8
[M]- 382.25134858 205.8
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.