CID 3084946

50802-53-4

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]+ 383.25808 199.4
[M+Na]+ 405.24002 202.8
[M-H]- 381.24352 204.3
[M+NH4]+ 400.28462 210.9
[M+K]+ 421.21396 198.0
[M+H-H2O]+ 365.24806 189.7
[M+HCOO]- 427.24900 219.7
[M+CH3COO]- 441.26465 222.4
[M+Na-2H]- 403.22547 198.7
[M]+ 382.25025 205.8
[M]- 382.25135 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.