CID 42606390

Da-8031

Structural Information

Molecular Formula
C21H24N2O2
SMILES
CN(C)CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)OC
InChI
InChI=1S/C21H24N2O2/c1-23(2)12-4-11-21(18-6-8-19(24-3)9-7-18)20-10-5-16(14-22)13-17(20)15-25-21/h5-10,13H,4,11-12,15H2,1-3H3
InChIKey
RCMIUWUYNFSCAE-UHFFFAOYSA-N
Compound name
1-[3-(dimethylamino)propyl]-1-(4-methoxyphenyl)-3H-2-benzofuran-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

10
Patents

336.18378 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.19106 183.8
[M+Na]+ 359.17300 193.9
[M-H]- 335.17650 191.2
[M+NH4]+ 354.21760 199.5
[M+K]+ 375.14694 187.6
[M+H-H2O]+ 319.18104 169.5
[M+HCOO]- 381.18198 202.3
[M+CH3COO]- 395.19763 225.6
[M+Na-2H]- 357.15845 186.3
[M]+ 336.18323 183.0
[M]- 336.18433 183.0
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