CID 3084929

50649-73-5

Structural Information

Molecular Formula
C19H19NO3
SMILES
CCCCCOC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C#N
InChI
InChI=1S/C19H19NO3/c1-2-3-4-13-22-17-11-7-16(8-12-17)19(21)23-18-9-5-15(14-20)6-10-18/h5-12H,2-4,13H2,1H3
InChIKey
FPLRAAAFXGKWLJ-UHFFFAOYSA-N
Compound name
(4-cyanophenyl) 4-pentoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

309.1365 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.14378 173.8
[M+Na]+ 332.12572 186.7
[M+NH4]+ 327.17032 177.6
[M+K]+ 348.09966 175.7
[M-H]- 308.12922 170.0
[M+Na-2H]- 330.11117 178.6
[M]+ 309.13595 173.8
[M]- 309.13705 173.8
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