CID 130116076

1823365-41-8

Structural Information

Molecular Formula
C8H4ClNO2
SMILES
C#CC1=NC(=C(C=C1)Cl)C(=O)O
InChI
InChI=1S/C8H4ClNO2/c1-2-5-3-4-6(9)7(10-5)8(11)12/h1,3-4H,(H,11,12)
InChIKey
MJHCYIVWIZMVFJ-UHFFFAOYSA-N
Compound name
3-chloro-6-ethynylpyridine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

180.99306 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.000336 132.8
[M+Na]+ 203.982278 145.1
[M-H]- 179.985784 132.9
[M+NH4]+ 199.026883 149.7
[M+K]+ 219.956218 139.9
[M+H-H2O]+ 163.990320 121.9
[M+HCOO]- 225.991261 144.9
[M+CH3COO]- 240.006911 185.4
[M+Na-2H]- 201.967726 137.2
[M]+ 180.99251142 128.9
[M]- 180.99360858 128.9
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.