CID 10821768

1-(6-acetyl-4-chloropyridin-2-yl)ethan-1-one

Structural Information

Molecular Formula
C9H8ClNO2
SMILES
CC(=O)C1=CC(=CC(=N1)C(=O)C)Cl
InChI
InChI=1S/C9H8ClNO2/c1-5(12)8-3-7(10)4-9(11-8)6(2)13/h3-4H,1-2H3
InChIKey
HVWKKCHGZJFEQD-UHFFFAOYSA-N
Compound name
1-(6-acetyl-4-chloropyridin-2-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

197.02435 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.03163 135.7
[M+Na]+ 220.01357 145.8
[M-H]- 196.01707 138.6
[M+NH4]+ 215.05817 154.9
[M+K]+ 235.98751 142.6
[M+H-H2O]+ 180.02161 130.5
[M+HCOO]- 242.02255 153.3
[M+CH3COO]- 256.03820 184.1
[M+Na-2H]- 217.99902 139.9
[M]+ 197.02380 139.1
[M]- 197.02490 139.1
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