CID 129958359

1256787-82-2

Structural Information

Molecular Formula
C9H8ClNO3
SMILES
CC(=O)C1=CC(=C(N=C1)Cl)C(=O)OC
InChI
InChI=1S/C9H8ClNO3/c1-5(12)6-3-7(9(13)14-2)8(10)11-4-6/h3-4H,1-2H3
InChIKey
WLKMYZJCFWBWDA-UHFFFAOYSA-N
Compound name
methyl 5-acetyl-2-chloropyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

213.01927 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.026546 138.7
[M+Na]+ 236.008488 148.8
[M-H]- 212.011994 141.7
[M+NH4]+ 231.053093 157.3
[M+K]+ 251.982428 146.3
[M+H-H2O]+ 196.016530 133.3
[M+HCOO]- 258.017471 156.6
[M+CH3COO]- 272.033121 185.5
[M+Na-2H]- 233.993936 143.0
[M]+ 213.01872142 143.6
[M]- 213.01981858 143.6
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

No patent data available for this compound.