CID 107819

4-hydroxy-1-(3-pyridyl)-1-butanone

Structural Information

Molecular Formula
C9H11NO2
SMILES
C1=CC(=CN=C1)C(=O)CCCO
InChI
InChI=1S/C9H11NO2/c11-6-2-4-9(12)8-3-1-5-10-7-8/h1,3,5,7,11H,2,4,6H2
InChIKey
KTXUGZHJVRHQGP-UHFFFAOYSA-N
Compound name
4-hydroxy-1-pyridin-3-ylbutan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

33
References

56
Patents

165.07898 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.08626 134.4
[M+Na]+ 188.06820 141.4
[M-H]- 164.07170 135.1
[M+NH4]+ 183.11280 152.8
[M+K]+ 204.04214 139.3
[M+H-H2O]+ 148.07624 127.9
[M+HCOO]- 210.07718 155.8
[M+CH3COO]- 224.09283 175.3
[M+Na-2H]- 186.05365 141.0
[M]+ 165.07843 134.5
[M]- 165.07953 134.5
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