CID 11600866

6-(2-chloroacetyl)pyridine-2-carboxylic acid

Structural Information

Molecular Formula
C8H6ClNO3
SMILES
C1=CC(=NC(=C1)C(=O)O)C(=O)CCl
InChI
InChI=1S/C8H6ClNO3/c9-4-7(11)5-2-1-3-6(10-5)8(12)13/h1-3H,4H2,(H,12,13)
InChIKey
SCLHXEAANMJYKR-UHFFFAOYSA-N
Compound name
6-(2-chloroacetyl)pyridine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

199.00362 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.010896 135.3
[M+Na]+ 221.992838 144.4
[M-H]- 197.996344 136.6
[M+NH4]+ 217.037443 153.3
[M+K]+ 237.966778 141.1
[M+H-H2O]+ 182.000880 130.1
[M+HCOO]- 244.001821 152.0
[M+CH3COO]- 258.017471 179.4
[M+Na-2H]- 219.978286 140.3
[M]+ 199.00307142 137.6
[M]- 199.00416858 137.6
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

patents stripe