CID 9818903

Abt-239

Structural Information

Molecular Formula
C22H22N2O
SMILES
C[C@@H]1CCCN1CCC2=CC3=C(O2)C=CC(=C3)C4=CC=C(C=C4)C#N
InChI
InChI=1S/C22H22N2O/c1-16-3-2-11-24(16)12-10-21-14-20-13-19(8-9-22(20)25-21)18-6-4-17(15-23)5-7-18/h4-9,13-14,16H,2-3,10-12H2,1H3/t16-/m1/s1
InChIKey
KFHYZKCRXNRKRC-MRXNPFEDSA-N
Compound name
4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran-5-yl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

35
References

607
Patents

330.17322 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.18050 181.9
[M+Na]+ 353.16244 193.3
[M-H]- 329.16594 189.4
[M+NH4]+ 348.20704 195.9
[M+K]+ 369.13638 184.2
[M+H-H2O]+ 313.17048 166.8
[M+HCOO]- 375.17142 199.0
[M+CH3COO]- 389.18707 191.7
[M+Na-2H]- 351.14789 181.3
[M]+ 330.17267 178.5
[M]- 330.17377 178.5
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