CID 170097

4-cyanophenyl 4-heptylbenzoate

Structural Information

Molecular Formula
C21H23NO2
SMILES
CCCCCCCC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C#N
InChI
InChI=1S/C21H23NO2/c1-2-3-4-5-6-7-17-8-12-19(13-9-17)21(23)24-20-14-10-18(16-22)11-15-20/h8-15H,2-7H2,1H3
InChIKey
ZWAUTNYPKHVAEZ-UHFFFAOYSA-N
Compound name
(4-cyanophenyl) 4-heptylbenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

129
Patents

321.17288 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.18016 180.7
[M+Na]+ 344.16210 188.8
[M-H]- 320.16560 185.3
[M+NH4]+ 339.20670 193.3
[M+K]+ 360.13604 182.3
[M+H-H2O]+ 304.17014 165.9
[M+HCOO]- 366.17108 198.8
[M+CH3COO]- 380.18673 219.0
[M+Na-2H]- 342.14755 181.8
[M]+ 321.17233 178.7
[M]- 321.17343 178.7
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