CID 18007630

5-ethynylpyridine-3-carboxylic acid

Structural Information

Molecular Formula
C8H5NO2
SMILES
C#CC1=CC(=CN=C1)C(=O)O
InChI
InChI=1S/C8H5NO2/c1-2-6-3-7(8(10)11)5-9-4-6/h1,3-5H,(H,10,11)
InChIKey
GXDWHRUZQQCVCV-UHFFFAOYSA-N
Compound name
5-ethynylpyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

147.03203 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.03931 129.1
[M+Na]+ 170.02125 139.7
[M-H]- 146.02475 128.9
[M+NH4]+ 165.06585 146.1
[M+K]+ 185.99519 136.3
[M+H-H2O]+ 130.02929 117.1
[M+HCOO]- 192.03023 145.2
[M+CH3COO]- 206.04588 180.9
[M+Na-2H]- 168.00670 134.3
[M]+ 147.03148 123.0
[M]- 147.03258 123.0
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