CID 5709904

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

Structural Information

Molecular Formula
C8H6FNO2
SMILES
C1=C(C=NC=C1F)/C=C/C(=O)O
InChI
InChI=1S/C8H6FNO2/c9-7-3-6(4-10-5-7)1-2-8(11)12/h1-5H,(H,11,12)/b2-1+
InChIKey
ZPEUSCORKLJHLE-OWOJBTEDSA-N
Compound name
(E)-3-(5-fluoropyridin-3-yl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

167.03825 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.04553 130.6
[M+Na]+ 190.02747 139.4
[M-H]- 166.03097 130.6
[M+NH4]+ 185.07207 149.2
[M+K]+ 206.00141 136.6
[M+H-H2O]+ 150.03551 123.7
[M+HCOO]- 212.03645 151.6
[M+CH3COO]- 226.05210 174.5
[M+Na-2H]- 188.01292 136.5
[M]+ 167.03770 128.8
[M]- 167.03880 128.8
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