CID 26886

Trabuton

Structural Information

Molecular Formula
C21H23NO
SMILES
C1CN(CC=C1C2=CC=CC=C2)CCCC(=O)C3=CC=CC=C3
InChI
InChI=1S/C21H23NO/c23-21(20-10-5-2-6-11-20)12-7-15-22-16-13-19(14-17-22)18-8-3-1-4-9-18/h1-6,8-11,13H,7,12,14-17H2
InChIKey
UOCDNTOJCMKTQT-UHFFFAOYSA-N
Compound name
1-phenyl-4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.17798 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.18526 175.0
[M+Na]+ 328.16720 178.5
[M-H]- 304.17070 181.7
[M+NH4]+ 323.21180 187.3
[M+K]+ 344.14114 172.9
[M+H-H2O]+ 288.17524 164.5
[M+HCOO]- 350.17618 193.4
[M+CH3COO]- 364.19183 184.3
[M+Na-2H]- 326.15265 177.7
[M]+ 305.17743 171.7
[M]- 305.17853 171.7
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.