CID 3086953

Pyridine, 2-chloro-5-(4-cyclohexyl-2,6,7-trioxabicyclo(2.2.2)oct-1-yl)-

Structural Information

Molecular Formula
C16H20ClNO3
SMILES
C1CCC(CC1)C23COC(OC2)(OC3)C4=CN=C(C=C4)Cl
InChI
InChI=1S/C16H20ClNO3/c17-14-7-6-13(8-18-14)16-19-9-15(10-20-16,11-21-16)12-4-2-1-3-5-12/h6-8,12H,1-5,9-11H2
InChIKey
BFKSLUDWEFYJKU-UHFFFAOYSA-N
Compound name
2-chloro-5-(4-cyclohexyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

309.11316 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.12044 161.8
[M+Na]+ 332.10238 165.9
[M-H]- 308.10588 164.3
[M+NH4]+ 327.14698 179.3
[M+K]+ 348.07632 165.4
[M+H-H2O]+ 292.11042 152.1
[M+HCOO]- 354.11136 162.3
[M+CH3COO]- 368.12701 170.4
[M+Na-2H]- 330.08783 173.4
[M]+ 309.11261 163.2
[M]- 309.11371 163.2
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