CID 408049

1-acetonylpyridinium chloride

Structural Information

Molecular Formula
C8H10NO
SMILES
CC(=O)C[N+]1=CC=CC=C1
InChI
InChI=1S/C8H10NO/c1-8(10)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3/q+1
InChIKey
UMXSWZIKKAZRTE-UHFFFAOYSA-N
Compound name
1-pyridin-1-ium-1-ylpropan-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

285
Patents

136.07623 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.083506 126.9
[M+Na]+ 159.065448 134.8
[M-H]- 135.068954 129.6
[M+NH4]+ 154.110053 147.0
[M+K]+ 175.039388 128.1
[M+H-H2O]+ 119.073490 123.5
[M+HCOO]- 181.074431 149.7
[M+CH3COO]- 195.090081 166.2
[M+Na-2H]- 157.050896 136.7
[M]+ 136.07568142 125.8
[M]- 136.07677858 125.8
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