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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.21148 183.9
[M+Na]+ 360.19342 187.4
[M-H]- 336.19692 190.9
[M+NH4]+ 355.23802 195.3
[M+K]+ 376.16736 183.1
[M+H-H2O]+ 320.20146 173.9
[M+HCOO]- 382.20240 199.1
[M+CH3COO]- 396.21805 211.0
[M+Na-2H]- 358.17887 185.3
[M]+ 337.20365 180.8
[M]- 337.20475 180.8
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

No patent data available for this compound.