CID 13068663

5308-63-4

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

373
Patents

135.06842 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 136.07570 124.9
[M+Na]+ 158.05764 133.8
[M-H]- 134.06114 127.7
[M+NH4]+ 153.10224 145.7
[M+K]+ 174.03158 132.5
[M+H-H2O]+ 118.06568 119.0
[M+HCOO]- 180.06662 148.0
[M+CH3COO]- 194.08227 174.0
[M+Na-2H]- 156.04309 132.0
[M]+ 135.06787 125.5
[M]- 135.06897 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

literature stripe

Patent stripe

patents stripe