CID 162976

Didemethylcitalopram

Structural Information

Molecular Formula
C18H17FN2O
SMILES
C1C2=C(C=CC(=C2)C#N)C(O1)(CCCN)C3=CC=C(C=C3)F
InChI
InChI=1S/C18H17FN2O/c19-16-5-3-15(4-6-16)18(8-1-9-20)17-7-2-13(11-21)10-14(17)12-22-18/h2-7,10H,1,8-9,12,20H2
InChIKey
RKUKMUWCRLRPEJ-UHFFFAOYSA-N
Compound name
1-(3-aminopropyl)-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

9
References

218
Patents

296.13248 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.13976 171.1
[M+Na]+ 319.12170 182.5
[M-H]- 295.12520 176.1
[M+NH4]+ 314.16630 187.6
[M+K]+ 335.09564 174.4
[M+H-H2O]+ 279.12974 156.8
[M+HCOO]- 341.13068 188.5
[M+CH3COO]- 355.14633 181.2
[M+Na-2H]- 317.10715 174.2
[M]+ 296.13193 165.3
[M]- 296.13303 165.3
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