CID 21138473

6bzodfcp

Structural Information

Molecular Formula
C20H19F2NO2
SMILES
CCCCCCC1=CC=C(C=C1)C(=O)OC2=CC(=C(C(=C2)F)C#N)F
InChI
InChI=1S/C20H19F2NO2/c1-2-3-4-5-6-14-7-9-15(10-8-14)20(24)25-16-11-18(21)17(13-23)19(22)12-16/h7-12H,2-6H2,1H3
InChIKey
OVIUFVQZTCERCQ-UHFFFAOYSA-N
Compound name
(4-cyano-3,5-difluorophenyl) 4-hexylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

343.1384 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.14568 178.5
[M+Na]+ 366.12762 188.4
[M-H]- 342.13112 181.3
[M+NH4]+ 361.17222 190.6
[M+K]+ 382.10156 181.8
[M+H-H2O]+ 326.13566 162.4
[M+HCOO]- 388.13660 195.0
[M+CH3COO]- 402.15225 223.3
[M+Na-2H]- 364.11307 177.9
[M]+ 343.13785 174.9
[M]- 343.13895 174.9
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