CID 13773421

5-methyl-2-(isopropyl)cyclohexyl nicotinate

Structural Information

Molecular Formula
C16H23NO2
SMILES
CC1CCC(C(C1)OC(=O)C2=CN=CC=C2)C(C)C
InChI
InChI=1S/C16H23NO2/c1-11(2)14-7-6-12(3)9-15(14)19-16(18)13-5-4-8-17-10-13/h4-5,8,10-12,14-15H,6-7,9H2,1-3H3
InChIKey
GGOHHUHCISYDOX-UHFFFAOYSA-N
Compound name
(5-methyl-2-propan-2-ylcyclohexyl) pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

55
Patents

261.17288 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.18016 162.9
[M+Na]+ 284.16210 167.2
[M-H]- 260.16560 167.3
[M+NH4]+ 279.20670 178.0
[M+K]+ 300.13604 164.8
[M+H-H2O]+ 244.17014 154.7
[M+HCOO]- 306.17108 179.6
[M+CH3COO]- 320.18673 198.3
[M+Na-2H]- 282.14755 163.2
[M]+ 261.17233 160.6
[M]- 261.17343 160.6
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

patents stripe