CID 13068669

85279-30-7

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

177
Patents

135.06842 Da
Monoisotopic Mass

1.2
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

literature stripe

Patent stripe

patents stripe