CID 12742467

78790-82-6

Structural Information

Molecular Formula
C7H6ClNO
SMILES
CC(=O)C1=C(C=NC=C1)Cl
InChI
InChI=1S/C7H6ClNO/c1-5(10)6-2-3-9-4-7(6)8/h2-4H,1H3
InChIKey
USENXBJIUNFKAX-UHFFFAOYSA-N
Compound name
1-(3-chloropyridin-4-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

48
Patents

155.0138 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.02108 125.8
[M+Na]+ 178.00302 135.9
[M-H]- 154.00652 128.5
[M+NH4]+ 173.04762 146.6
[M+K]+ 193.97696 132.8
[M+H-H2O]+ 138.01106 120.7
[M+HCOO]- 200.01200 144.7
[M+CH3COO]- 214.02765 174.9
[M+Na-2H]- 175.98847 133.0
[M]+ 155.01325 128.0
[M]- 155.01435 128.0
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