CID 90449958

3-(5-fluoropyridin-2-yl)prop-2-ynoic acid

Structural Information

Molecular Formula
C8H4FNO2
SMILES
C1=CC(=NC=C1F)C#CC(=O)O
InChI
InChI=1S/C8H4FNO2/c9-6-1-2-7(10-5-6)3-4-8(11)12/h1-2,5H,(H,11,12)
InChIKey
JNJLJRCDALADIN-UHFFFAOYSA-N
Compound name
3-(5-fluoro-2-pyridinyl)prop-2-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

165.02261 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.029886 130.4
[M+Na]+ 188.011828 141.1
[M-H]- 164.015334 128.9
[M+NH4]+ 183.056433 146.8
[M+K]+ 203.985768 137.4
[M+H-H2O]+ 148.019870 117.5
[M+HCOO]- 210.020811 145.6
[M+CH3COO]- 224.036461 182.1
[M+Na-2H]- 185.997276 135.2
[M]+ 165.02206142 123.2
[M]- 165.02315858 123.2
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

patents stripe