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-fluoropyridin-2-yl)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]+ 166.02989 130.4
[M+Na]+ 188.01183 141.1
[M-H]- 164.01533 128.9
[M+NH4]+ 183.05643 146.8
[M+K]+ 203.98577 137.4
[M+H-H2O]+ 148.01987 117.5
[M+HCOO]- 210.02081 145.6
[M+CH3COO]- 224.03646 182.1
[M+Na-2H]- 185.99728 135.2
[M]+ 165.02206 123.2
[M]- 165.02316 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