CID 5351363

157654-67-6

Structural Information

Molecular Formula
C21H21NO
SMILES
CC1=CC=C(C=C1)/C=C\2/C(=O)/C(=C/C3=CC=C(C=C3)C)/CNC2
InChI
InChI=1S/C21H21NO/c1-15-3-7-17(8-4-15)11-19-13-22-14-20(21(19)23)12-18-9-5-16(2)6-10-18/h3-12,22H,13-14H2,1-2H3/b19-11+,20-12+
InChIKey
PKCYYPHSCUSQDK-AYKLPDECSA-N
Compound name
(3E,5E)-3,5-bis[(4-methylphenyl)methylidene]piperidin-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

38
Patents

303.16232 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.16960 174.7
[M+Na]+ 326.15154 180.8
[M-H]- 302.15504 181.0
[M+NH4]+ 321.19614 187.4
[M+K]+ 342.12548 172.9
[M+H-H2O]+ 286.15958 165.3
[M+HCOO]- 348.16052 191.6
[M+CH3COO]- 362.17617 184.3
[M+Na-2H]- 324.13699 175.1
[M]+ 303.16177 168.5
[M]- 303.16287 168.5
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