CID 20625423

208528-35-2

Structural Information

Molecular Formula
C18H13F2NO2
SMILES
C=CCCC1=CC=C(C=C1)C(=O)OC2=CC(=C(C(=C2)F)C#N)F
InChI
InChI=1S/C18H13F2NO2/c1-2-3-4-12-5-7-13(8-6-12)18(22)23-14-9-16(19)15(11-21)17(20)10-14/h2,5-10H,1,3-4H2
InChIKey
KHEMMXMPDOTLHG-UHFFFAOYSA-N
Compound name
(4-cyano-3,5-difluorophenyl) 4-but-3-enylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

313.09143 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.09871 170.4
[M+Na]+ 336.08065 181.3
[M-H]- 312.08415 173.6
[M+NH4]+ 331.12525 183.5
[M+K]+ 352.05459 174.6
[M+H-H2O]+ 296.08869 154.7
[M+HCOO]- 358.08963 187.6
[M+CH3COO]- 372.10528 217.3
[M+Na-2H]- 334.06610 170.7
[M]+ 313.09088 165.5
[M]- 313.09198 165.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe