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

47
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.