CID 10403174

Citalopram propionic acid

Structural Information

Molecular Formula
C18H14FNO3
SMILES
C1C2=C(C=CC(=C2)C#N)C(O1)(CCC(=O)O)C3=CC=C(C=C3)F
InChI
InChI=1S/C18H14FNO3/c19-15-4-2-14(3-5-15)18(8-7-17(21)22)16-6-1-12(10-20)9-13(16)11-23-18/h1-6,9H,7-8,11H2,(H,21,22)
InChIKey
JSYNRZJODZWUKX-UHFFFAOYSA-N
Compound name
3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

10
Patents

311.09576 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.10304 173.5
[M+Na]+ 334.08498 185.1
[M-H]- 310.08848 178.0
[M+NH4]+ 329.12958 189.1
[M+K]+ 350.05892 177.6
[M+H-H2O]+ 294.09302 159.7
[M+HCOO]- 356.09396 188.8
[M+CH3COO]- 370.10961 212.4
[M+Na-2H]- 332.07043 175.9
[M]+ 311.09521 169.0
[M]- 311.09631 169.0
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

No patent data available for this compound.