CID 238421

1-(pyridin-3-yl)butan-2-one

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

77
Patents

149.08406 Da
Monoisotopic Mass

1.0
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

No literature data available for this compound.

Patent stripe

patents stripe