CID 22089432

4-cyano-2-fluorophenyl 4-ethylbenzoate

Structural Information

Molecular Formula
C16H12FNO2
SMILES
CCC1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)C#N)F
InChI
InChI=1S/C16H12FNO2/c1-2-11-3-6-13(7-4-11)16(19)20-15-8-5-12(10-18)9-14(15)17/h3-9H,2H2,1H3
InChIKey
UDMJTRCBZIRRHB-UHFFFAOYSA-N
Compound name
(4-cyano-2-fluorophenyl) 4-ethylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

269.0852 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.09248 161.6
[M+Na]+ 292.07442 172.4
[M-H]- 268.07792 166.1
[M+NH4]+ 287.11902 176.3
[M+K]+ 308.04836 166.8
[M+H-H2O]+ 252.08246 147.0
[M+HCOO]- 314.08340 180.3
[M+CH3COO]- 328.09905 209.1
[M+Na-2H]- 290.05987 164.0
[M]+ 269.08465 157.4
[M]- 269.08575 157.4
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