CID 21185438

84176-66-9

Structural Information

Molecular Formula
C31H37FO2
SMILES
CCCCCCCC1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)OC3=C(C=C(C=C3)CCCCC)F
InChI
InChI=1S/C31H37FO2/c1-3-5-7-8-10-11-24-13-16-26(17-14-24)27-18-20-28(21-19-27)31(33)34-30-22-15-25(23-29(30)32)12-9-6-4-2/h13-23H,3-12H2,1-2H3
InChIKey
WXBFYDUGSIDWBY-UHFFFAOYSA-N
Compound name
(2-fluoro-4-pentylphenyl) 4-(4-heptylphenyl)benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

11
Patents

460.27777 Da
Monoisotopic Mass

11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.28505 221.0
[M+Na]+ 483.26699 224.8
[M-H]- 459.27049 227.6
[M+NH4]+ 478.31159 229.1
[M+K]+ 499.24093 217.2
[M+H-H2O]+ 443.27503 208.5
[M+HCOO]- 505.27597 239.0
[M+CH3COO]- 519.29162 238.7
[M+Na-2H]- 481.25244 217.1
[M]+ 460.27722 224.7
[M]- 460.27832 224.7
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