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
1
Annotation Hits

0
References

140
Patents

265.1103 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.11758 164.8
[M+Na]+ 288.09952 174.5
[M-H]- 264.10302 170.2
[M+NH4]+ 283.14412 179.5
[M+K]+ 304.07346 168.9
[M+H-H2O]+ 248.10756 150.8
[M+HCOO]- 310.10850 184.1
[M+CH3COO]- 324.12415 208.4
[M+Na-2H]- 286.08497 167.9
[M]+ 265.10975 161.6
[M]- 265.11085 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