CID 16640571

1-(3-methylpyridin-2-yl)acetone

Structural Information

Molecular Formula
C9H11NO
SMILES
CC1=C(N=CC=C1)CC(=O)C
InChI
InChI=1S/C9H11NO/c1-7-4-3-5-10-9(7)6-8(2)11/h3-5H,6H2,1-2H3
InChIKey
GBHJULOPIKRXAE-UHFFFAOYSA-N
Compound name
1-(3-methyl-2-pyridinyl)propan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

149.08406 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 150.091336 129.6
[M+Na]+ 172.073278 138.1
[M-H]- 148.076784 132.2
[M+NH4]+ 167.117883 149.9
[M+K]+ 188.047218 136.6
[M+H-H2O]+ 132.081320 123.5
[M+HCOO]- 194.082261 152.4
[M+CH3COO]- 208.097911 177.1
[M+Na-2H]- 170.058726 136.2
[M]+ 149.08351142 130.6
[M]- 149.08460858 130.6
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