CID 21138477

193275-43-3

Structural Information

Molecular Formula
C17H13F2NO2
SMILES
CCCC1=CC=C(C=C1)C(=O)OC2=CC(=C(C(=C2)F)C#N)F
InChI
InChI=1S/C17H13F2NO2/c1-2-3-11-4-6-12(7-5-11)17(21)22-13-8-15(18)14(10-20)16(19)9-13/h4-9H,2-3H2,1H3
InChIKey
HEFCYPVDRJVTRA-UHFFFAOYSA-N
Compound name
(4-cyano-3,5-difluorophenyl) 4-propylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

301.09143 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.09871 166.4
[M+Na]+ 324.08065 177.5
[M-H]- 300.08415 169.7
[M+NH4]+ 319.12525 180.1
[M+K]+ 340.05459 171.5
[M+H-H2O]+ 284.08869 150.9
[M+HCOO]- 346.08963 183.8
[M+CH3COO]- 360.10528 215.3
[M+Na-2H]- 322.06610 167.3
[M]+ 301.09088 161.9
[M]- 301.09198 161.9
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