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

1
Annotation Hits: 0
References: 67
Patents: 299.18854 Da
Monoisotopic Mass: 5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	300.19582	174.5
[M+Na]+	322.17776	185.4
[M+NH4]+	317.22236	178.7
[M+K]+	338.15170	174.5
[M-H]-	298.18126	170.6
[M+Na-2H]-	320.16321	177.4
[M]+	299.18799	174.1
[M]-	299.18909	174.1

Literature stripe

literature stripe

Patent stripe

patents stripe