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

literature stripe

Patent stripe

patents stripe