CID 130116076

3-chloro-6-ethynylpyridine-2-carboxylic acid

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]+ 182.00034 132.8
[M+Na]+ 203.98228 145.1
[M-H]- 179.98578 132.9
[M+NH4]+ 199.02688 149.7
[M+K]+ 219.95622 139.9
[M+H-H2O]+ 163.99032 121.9
[M+HCOO]- 225.99126 144.9
[M+CH3COO]- 240.00691 185.4
[M+Na-2H]- 201.96773 137.2
[M]+ 180.99251 128.9
[M]- 180.99361 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.