CID 71587640

Dk983n4h8x

Structural Information

Molecular Formula
C19H16FNO3
SMILES
C1C2=C(C=CC(=C2)C#N)C(O1)(CCCC(=O)O)C3=CC=C(C=C3)F
InChI
InChI=1S/C19H16FNO3/c20-16-6-4-15(5-7-16)19(9-1-2-18(22)23)17-8-3-13(11-21)10-14(17)12-24-19/h3-8,10H,1-2,9,12H2,(H,22,23)
InChIKey
FOGQYQBNBJEREZ-UHFFFAOYSA-N
Compound name
4-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.11142 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.118696 177.5
[M+Na]+ 348.100638 188.7
[M-H]- 324.104144 181.8
[M+NH4]+ 343.145243 192.6
[M+K]+ 364.074578 181.0
[M+H-H2O]+ 308.108680 163.6
[M+HCOO]- 370.109621 192.5
[M+CH3COO]- 384.125271 215.1
[M+Na-2H]- 346.086086 179.4
[M]+ 325.11087142 173.2
[M]- 325.11196858 173.2
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.