CID 112844

62439-35-4

Structural Information

Molecular Formula
C19H25NO2
SMILES
CCCCCC1CCC(CC1)C(=O)OC2=CC=C(C=C2)C#N
InChI
InChI=1S/C19H25NO2/c1-2-3-4-5-15-6-10-17(11-7-15)19(21)22-18-12-8-16(14-20)9-13-18/h8-9,12-13,15,17H,2-7,10-11H2,1H3
InChIKey
JRNQQLWJXYJSRU-UHFFFAOYSA-N
Compound name
(4-cyanophenyl) 4-pentylcyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

83
Patents

299.18854 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.195816 172.8
[M+Na]+ 322.177758 179.1
[M-H]- 298.181264 177.1
[M+NH4]+ 317.222363 186.2
[M+K]+ 338.151698 173.3
[M+H-H2O]+ 282.185800 158.7
[M+HCOO]- 344.186741 187.8
[M+CH3COO]- 358.202391 214.7
[M+Na-2H]- 320.163206 172.7
[M]+ 299.18799142 166.6
[M]- 299.18908858 166.6
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