CID 491353

Chembl433886

Structural Information

Molecular Formula
C25H25ClN2O3
SMILES
CC1=C(OC2=C1C(=CC=C2)OCCCNCC3=CN=CC=C3)COC4=CC=C(C=C4)Cl
InChI
InChI=1S/C25H25ClN2O3/c1-18-24(17-30-21-10-8-20(26)9-11-21)31-23-7-2-6-22(25(18)23)29-14-4-13-28-16-19-5-3-12-27-15-19/h2-3,5-12,15,28H,4,13-14,16-17H2,1H3
InChIKey
YXBVEDYIACFQGK-UHFFFAOYSA-N
Compound name
3-[[2-[(4-chlorophenoxy)methyl]-3-methyl-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

13
Patents

436.15536 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.16264 206.9
[M+Na]+ 459.14458 215.4
[M-H]- 435.14808 216.8
[M+NH4]+ 454.18918 216.9
[M+K]+ 475.11852 209.1
[M+H-H2O]+ 419.15262 196.4
[M+HCOO]- 481.15356 225.1
[M+CH3COO]- 495.16921 216.6
[M+Na-2H]- 457.13003 210.0
[M]+ 436.15481 216.4
[M]- 436.15591 216.4
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