CID 10068142

Citalopram n-oxide

Structural Information

Molecular Formula
C20H21FN2O2
SMILES
C[N+](C)(CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F)[O-]
InChI
InChI=1S/C20H21FN2O2/c1-23(2,24)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-25-20/h4-9,12H,3,10-11,14H2,1-2H3
InChIKey
DIOGFDCEWUUSBQ-UHFFFAOYSA-N
Compound name
3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine oxide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

55
Patents

340.1587 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.16598 186.1
[M+Na]+ 363.14792 195.9
[M-H]- 339.15142 191.1
[M+NH4]+ 358.19252 200.7
[M+K]+ 379.12186 184.4
[M+H-H2O]+ 323.15596 175.9
[M+HCOO]- 385.15690 202.1
[M+CH3COO]- 399.17255 216.3
[M+Na-2H]- 361.13337 191.6
[M]+ 340.15815 180.2
[M]- 340.15925 180.2
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