CID 162180

Desmethylcitalopram

Structural Information

Molecular Formula
C19H19FN2O
SMILES
CNCCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F
InChI
InChI=1S/C19H19FN2O/c1-22-10-2-9-19(16-4-6-17(20)7-5-16)18-8-3-14(12-21)11-15(18)13-23-19/h3-8,11,22H,2,9-10,13H2,1H3
InChIKey
PTJADDMMFYXMMG-UHFFFAOYSA-N
Compound name
1-(4-fluorophenyl)-1-[3-(methylamino)propyl]-3H-2-benzofuran-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

45
References

290
Patents

310.14813 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.15541 174.1
[M+Na]+ 333.13735 185.1
[M-H]- 309.14085 179.3
[M+NH4]+ 328.18195 190.2
[M+K]+ 349.11129 177.0
[M+H-H2O]+ 293.14539 159.5
[M+HCOO]- 355.14633 191.7
[M+CH3COO]- 369.16198 184.0
[M+Na-2H]- 331.12280 177.7
[M]+ 310.14758 169.4
[M]- 310.14868 169.4
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