CID 22089431

4-cyano-2-fluorophenyl 4-butylbenzoate

Structural Information

Molecular Formula
C18H16FNO2
SMILES
CCCCC1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)C#N)F
InChI
InChI=1S/C18H16FNO2/c1-2-3-4-13-5-8-15(9-6-13)18(21)22-17-10-7-14(12-20)11-16(17)19/h5-11H,2-4H2,1H3
InChIKey
QTEPPAGPDQBBRQ-UHFFFAOYSA-N
Compound name
(4-cyano-2-fluorophenyl) 4-butylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

297.11652 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.123796 169.6
[M+Na]+ 320.105738 179.6
[M-H]- 296.109244 173.8
[M+NH4]+ 315.150343 183.3
[M+K]+ 336.079678 173.6
[M+H-H2O]+ 280.113780 154.7
[M+HCOO]- 342.114721 187.7
[M+CH3COO]- 356.130371 214.5
[M+Na-2H]- 318.091186 171.1
[M]+ 297.11597142 166.1
[M]- 297.11706858 166.1
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