CID 5470919

(3e,5e)-1-methyl-3,5-bis[(pyridin-4-yl)methylidene]piperidin-4-one

Structural Information

Molecular Formula
C18H17N3O
SMILES
CN1C/C(=C\C2=CC=NC=C2)/C(=O)/C(=C/C3=CC=NC=C3)/C1
InChI
InChI=1S/C18H17N3O/c1-21-12-16(10-14-2-6-19-7-3-14)18(22)17(13-21)11-15-4-8-20-9-5-15/h2-11H,12-13H2,1H3/b16-10+,17-11+
InChIKey
PFSHGYYOLVTIGM-OTYYAQKOSA-N
Compound name
(3E,5E)-1-methyl-3,5-bis(pyridin-4-ylmethylidene)piperidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

6
Patents

291.13718 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.14446 171.7
[M+Na]+ 314.12640 178.5
[M-H]- 290.12990 176.4
[M+NH4]+ 309.17100 182.4
[M+K]+ 330.10034 171.5
[M+H-H2O]+ 274.13444 160.2
[M+HCOO]- 336.13538 188.2
[M+CH3COO]- 350.15103 181.1
[M+Na-2H]- 312.11185 174.6
[M]+ 291.13663 166.8
[M]- 291.13773 166.8
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