CID 197970

Nioben

Structural Information

Molecular Formula
C22H35NO
SMILES
CCCCCCCCC1=CC=C(C=C1)C(=O)CCN2CCCCC2
InChI
InChI=1S/C22H35NO/c1-2-3-4-5-6-8-11-20-12-14-21(15-13-20)22(24)16-19-23-17-9-7-10-18-23/h12-15H,2-11,16-19H2,1H3
InChIKey
ODUILFNOMMYWTO-UHFFFAOYSA-N
Compound name
1-(4-octylphenyl)-3-piperidin-1-ylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

39
Patents

329.27185 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.27913 187.1
[M+Na]+ 352.26107 187.9
[M-H]- 328.26457 189.6
[M+NH4]+ 347.30567 199.0
[M+K]+ 368.23501 182.9
[M+H-H2O]+ 312.26911 177.2
[M+HCOO]- 374.27005 202.4
[M+CH3COO]- 388.28570 212.7
[M+Na-2H]- 350.24652 185.8
[M]+ 329.27130 185.5
[M]- 329.27240 185.5
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

patents stripe