CID 3084929

Benzoic acid, 4-(pentyloxy)-, 4-cyanophenyl ester

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

7
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 175.2
[M+Na]+ 332.12572 183.9
[M-H]- 308.12922 180.1
[M+NH4]+ 327.17032 188.1
[M+K]+ 348.09966 178.5
[M+H-H2O]+ 292.13376 160.5
[M+HCOO]- 354.13470 194.0
[M+CH3COO]- 368.15035 215.5
[M+Na-2H]- 330.11117 177.3
[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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.