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]+ 214.02655 138.7
[M+Na]+ 236.00849 148.8
[M-H]- 212.01199 141.7
[M+NH4]+ 231.05309 157.3
[M+K]+ 251.98243 146.3
[M+H-H2O]+ 196.01653 133.3
[M+HCOO]- 258.01747 156.6
[M+CH3COO]- 272.03312 185.5
[M+Na-2H]- 233.99394 143.0
[M]+ 213.01872 143.6
[M]- 213.01982 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.