CID 15551

1-(pyridin-4-yl)butan-1-one

Structural Information

Molecular Formula
C9H11NO
SMILES
CCCC(=O)C1=CC=NC=C1
InChI
InChI=1S/C9H11NO/c1-2-3-9(11)8-4-6-10-7-5-8/h4-7H,2-3H2,1H3
InChIKey
FHHKAXDNIISDHM-UHFFFAOYSA-N
Compound name
1-pyridin-4-ylbutan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

50
Patents

149.08406 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 150.09134 131.3
[M+Na]+ 172.07328 144.3
[M+NH4]+ 167.11788 139.8
[M+K]+ 188.04722 137.7
[M-H]- 148.07678 132.9
[M+Na-2H]- 170.05873 138.7
[M]+ 149.08351 133.5
[M]- 149.08461 133.5
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