CID 9944000

Citalopram aldehyde

Structural Information

Molecular Formula
C18H14FNO2
SMILES
C1C2=C(C=CC(=C2)C#N)C(O1)(CCC=O)C3=CC=C(C=C3)F
InChI
InChI=1S/C18H14FNO2/c19-16-5-3-15(4-6-16)18(8-1-9-21)17-7-2-13(11-20)10-14(17)12-22-18/h2-7,9-10H,1,8,12H2
InChIKey
BBYAFETUIKMLSF-UHFFFAOYSA-N
Compound name
1-(4-fluorophenyl)-1-(3-oxopropyl)-3H-2-benzofuran-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

16
Patents

295.10086 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.108136 168.4
[M+Na]+ 318.090078 181.0
[M-H]- 294.093584 174.1
[M+NH4]+ 313.134683 185.4
[M+K]+ 334.064018 172.9
[M+H-H2O]+ 278.098120 154.3
[M+HCOO]- 340.099061 185.9
[M+CH3COO]- 354.114711 179.3
[M+Na-2H]- 316.075526 172.2
[M]+ 295.10031142 164.8
[M]- 295.10140858 164.8
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