CID 11484526

3-oxo citalopram

Structural Information

Molecular Formula
C20H19FN2O2
SMILES
CN(C)CCCC1(C2=C(C=C(C=C2)C#N)C(=O)O1)C3=CC=C(C=C3)F
InChI
InChI=1S/C20H19FN2O2/c1-23(2)11-3-10-20(15-5-7-16(21)8-6-15)18-9-4-14(13-22)12-17(18)19(24)25-20/h4-9,12H,3,10-11H2,1-2H3
InChIKey
ASGSMDPSNUXWMB-UHFFFAOYSA-N
Compound name
1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3-oxo-2-benzofuran-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

20
Patents

338.14307 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.15035 180.7
[M+Na]+ 361.13229 192.7
[M+NH4]+ 356.17689 185.9
[M+K]+ 377.10623 181.7
[M-H]- 337.13579 177.3
[M+Na-2H]- 359.11774 184.3
[M]+ 338.14252 180.8
[M]- 338.14362 180.8
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