CID 23391180

6bzodfp

Structural Information

Molecular Formula
C19H20F2O2
SMILES
CCCCCCC1=CC=C(C=C1)C(=O)OC2=CC(=C(C=C2)F)F
InChI
InChI=1S/C19H20F2O2/c1-2-3-4-5-6-14-7-9-15(10-8-14)19(22)23-16-11-12-17(20)18(21)13-16/h7-13H,2-6H2,1H3
InChIKey
KPZMIYHKGXVOBH-UHFFFAOYSA-N
Compound name
(3,4-difluorophenyl) 4-hexylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

318.14313 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.15041 174.3
[M+Na]+ 341.13235 181.6
[M-H]- 317.13585 178.1
[M+NH4]+ 336.17695 188.9
[M+K]+ 357.10629 176.7
[M+H-H2O]+ 301.14039 164.3
[M+HCOO]- 363.14133 194.4
[M+CH3COO]- 377.15698 209.2
[M+Na-2H]- 339.11780 175.0
[M]+ 318.14258 175.5
[M]- 318.14368 175.5
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