CID 13742342

86776-52-5

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

173
Patents

297.11652 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.12380 169.6
[M+Na]+ 320.10574 179.6
[M-H]- 296.10924 173.8
[M+NH4]+ 315.15034 183.3
[M+K]+ 336.07968 173.6
[M+H-H2O]+ 280.11378 154.7
[M+HCOO]- 342.11472 187.7
[M+CH3COO]- 356.13037 214.5
[M+Na-2H]- 318.09119 171.1
[M]+ 297.11597 166.1
[M]- 297.11707 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