CID 92052

1(4h)-pyridineacetic acid, 3,5-dichloro-4-oxo-

Structural Information

Molecular Formula
C7H5Cl2NO3
SMILES
C1=C(C(=O)C(=CN1CC(=O)O)Cl)Cl
InChI
InChI=1S/C7H5Cl2NO3/c8-4-1-10(3-6(11)12)2-5(9)7(4)13/h1-2H,3H2,(H,11,12)
InChIKey
MFMXEEQESUEMSB-UHFFFAOYSA-N
Compound name
2-(3,5-dichloro-4-oxo-1-pyridinyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

220.96465 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.97193 135.0
[M+Na]+ 243.95387 146.8
[M-H]- 219.95737 136.4
[M+NH4]+ 238.99847 153.3
[M+K]+ 259.92781 142.1
[M+H-H2O]+ 203.96191 131.2
[M+HCOO]- 265.96285 147.9
[M+CH3COO]- 279.97850 182.7
[M+Na-2H]- 241.93932 139.6
[M]+ 220.96410 139.2
[M]- 220.96520 139.2
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.