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

225
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.