CID 577569

1-(5-methylpyridin-3-yl)ethan-1-one

Structural Information

Molecular Formula
C8H9NO
SMILES
CC1=CC(=CN=C1)C(=O)C
InChI
InChI=1S/C8H9NO/c1-6-3-8(7(2)10)5-9-4-6/h3-5H,1-2H3
InChIKey
DIASEPULVQSMAS-UHFFFAOYSA-N
Compound name
1-(5-methyl-3-pyridinyl)ethanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

165
Patents

135.06842 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 136.075696 124.9
[M+Na]+ 158.057638 133.8
[M-H]- 134.061144 127.7
[M+NH4]+ 153.102243 145.7
[M+K]+ 174.031578 132.5
[M+H-H2O]+ 118.065680 119.0
[M+HCOO]- 180.066621 148.0
[M+CH3COO]- 194.082271 174.0
[M+Na-2H]- 156.043086 132.0
[M]+ 135.06787142 125.5
[M]- 135.06896858 125.5
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