CID 6477975

Nsc632840

Structural Information

Molecular Formula
C21H21NO3
SMILES
COC1=CC=C(C=C1)/C=C/2\CNC/C(=C/C3=CC=C(C=C3)OC)/C2=O
InChI
InChI=1S/C21H21NO3/c1-24-19-7-3-15(4-8-19)11-17-13-22-14-18(21(17)23)12-16-5-9-20(25-2)10-6-16/h3-12,22H,13-14H2,1-2H3/b17-11-,18-12+
InChIKey
KLQHUUOZRTVODQ-MJZABRMRSA-N
Compound name
(3Z,5E)-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

335.15213 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.15941 181.3
[M+Na]+ 358.14135 187.0
[M-H]- 334.14485 187.6
[M+NH4]+ 353.18595 192.4
[M+K]+ 374.11529 180.5
[M+H-H2O]+ 318.14939 171.3
[M+HCOO]- 380.15033 198.5
[M+CH3COO]- 394.16598 207.4
[M+Na-2H]- 356.12680 181.7
[M]+ 335.15158 177.9
[M]- 335.15268 177.9
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

No patent data available for this compound.