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

310
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.