CID 568581

17880-57-8

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

60
Patents

147.03203 Da
Monoisotopic Mass

1.0
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

literature stripe

Patent stripe

patents stripe