CID 198586

79781-87-6

Structural Information

Molecular Formula

C₂₂H₂₇NO₂

SMILES

CC(C)(C)C1=C(C=CC(=C1)C2CCCCC2)OC(=O)C3=CN=CC=C3

InChI

InChI=1S/C22H27NO2/c1-22(2,3)19-14-17(16-8-5-4-6-9-16)11-12-20(19)25-21(24)18-10-7-13-23-15-18/h7,10-16H,4-6,8-9H2,1-3H3

InChIKey

IKARRQFFZRTPEB-UHFFFAOYSA-N

Compound name

(2-tert-butyl-4-cyclohexylphenyl) pyridine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 17
Patents: 337.2042 Da
Monoisotopic Mass: 6.5
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]+	338.211476	183.9
[M+Na]+	360.193418	187.4
[M-H]-	336.196924	190.9
[M+NH4]+	355.238023	195.3
[M+K]+	376.167358	183.1
[M+H-H2O]+	320.201460	173.9
[M+HCOO]-	382.202401	199.1
[M+CH3COO]-	396.218051	211.0
[M+Na-2H]-	358.178866	185.3
[M]+	337.20365142	180.8
[M]-	337.20474858	180.8

Literature stripe

literature stripe

Patent stripe

patents stripe