CID 12707223

4-(pyridin-4-yl)butan-2-one hydrochloride

Structural Information

Molecular Formula
C9H11NO
SMILES
CC(=O)CCC1=CC=NC=C1
InChI
InChI=1S/C9H11NO/c1-8(11)2-3-9-4-6-10-7-5-9/h4-7H,2-3H2,1H3
InChIKey
FTFBFLRZEAZBAU-UHFFFAOYSA-N
Compound name
4-pyridin-4-ylbutan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

76
Patents

149.08406 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 150.091336 130.4
[M+Na]+ 172.073278 137.9
[M-H]- 148.076784 132.6
[M+NH4]+ 167.117883 150.3
[M+K]+ 188.047218 136.3
[M+H-H2O]+ 132.081320 123.9
[M+HCOO]- 194.082261 153.2
[M+CH3COO]- 208.097911 176.0
[M+Na-2H]- 170.058726 137.6
[M]+ 149.08351142 131.0
[M]- 149.08460858 131.0
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