CID 135541340

Chembl390820

Structural Information

Molecular Formula
C15H12FNO3
SMILES
C1=CC(=CC=C1CC2=CN=C(C=C2)/C=C(/C(=O)O)\O)F
InChI
InChI=1S/C15H12FNO3/c16-12-4-1-10(2-5-12)7-11-3-6-13(17-9-11)8-14(18)15(19)20/h1-6,8-9,18H,7H2,(H,19,20)/b14-8-
InChIKey
FNDAADJVCGRKPV-ZSOIEALJSA-N
Compound name
(Z)-3-[5-[(4-fluorophenyl)methyl]pyridin-2-yl]-2-hydroxyprop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

273.0801 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.08738 160.0
[M+Na]+ 296.06932 167.0
[M-H]- 272.07282 161.4
[M+NH4]+ 291.11392 173.0
[M+K]+ 312.04326 162.0
[M+H-H2O]+ 256.07736 151.2
[M+HCOO]- 318.07830 177.6
[M+CH3COO]- 332.09395 193.3
[M+Na-2H]- 294.05477 162.2
[M]+ 273.07955 157.4
[M]- 273.08065 157.4
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

No patent data available for this compound.