CID 590092

Benzoic acid, 4-propyl-, 4-cyanophenyl ester

Structural Information

Molecular Formula
C17H15NO2
SMILES
CCCC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C#N
InChI
InChI=1S/C17H15NO2/c1-2-3-13-4-8-15(9-5-13)17(19)20-16-10-6-14(12-18)7-11-16/h4-11H,2-3H2,1H3
InChIKey
NCTWNVKZQMMLIV-UHFFFAOYSA-N
Compound name
(4-cyanophenyl) 4-propylbenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

146
Patents

265.1103 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.117576 164.8
[M+Na]+ 288.099518 174.5
[M-H]- 264.103024 170.2
[M+NH4]+ 283.144123 179.5
[M+K]+ 304.073458 168.9
[M+H-H2O]+ 248.107560 150.8
[M+HCOO]- 310.108501 184.1
[M+CH3COO]- 324.124151 208.4
[M+Na-2H]- 286.084966 167.9
[M]+ 265.10975142 161.6
[M]- 265.11084858 161.6
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