CID 9818802

175139-41-0

Structural Information

Molecular Formula
C21H29NO2
SMILES
CCC(CC)OC1=C(C(=NC(=C1)C)OC2=C(C=C(C=C2C)C)C)C
InChI
InChI=1S/C21H29NO2/c1-8-18(9-2)23-19-12-16(6)22-21(17(19)7)24-20-14(4)10-13(3)11-15(20)5/h10-12,18H,8-9H2,1-7H3
InChIKey
ZSEJGVQTBLJRCQ-UHFFFAOYSA-N
Compound name
3,6-dimethyl-4-pentan-3-yloxy-2-(2,4,6-trimethylphenoxy)pyridine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

131
Patents

327.21982 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.227096 181.0
[M+Na]+ 350.209038 189.7
[M-H]- 326.212544 187.0
[M+NH4]+ 345.253643 194.9
[M+K]+ 366.182978 185.9
[M+H-H2O]+ 310.217080 172.4
[M+HCOO]- 372.218021 201.0
[M+CH3COO]- 386.233671 217.5
[M+Na-2H]- 348.194486 179.9
[M]+ 327.21927142 187.7
[M]- 327.22036858 187.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe