CID 491343

Chembl434276

Structural Information

Molecular Formula
C25H26N2O2S
SMILES
CC1=C(OC2=C1C(=CC=C2)OCCCNCC3=CN=CC=C3)CSC4=CC=CC=C4
InChI
InChI=1S/C25H26N2O2S/c1-19-24(18-30-21-9-3-2-4-10-21)29-23-12-5-11-22(25(19)23)28-15-7-14-27-17-20-8-6-13-26-16-20/h2-6,8-13,16,27H,7,14-15,17-18H2,1H3
InChIKey
XRLSTFAITYINFD-UHFFFAOYSA-N
Compound name
3-[[3-methyl-2-(phenylsulfanylmethyl)-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

14
Patents

418.1715 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.17878 200.8
[M+Na]+ 441.16072 208.8
[M-H]- 417.16422 210.8
[M+NH4]+ 436.20532 211.6
[M+K]+ 457.13466 202.6
[M+H-H2O]+ 401.16876 191.2
[M+HCOO]- 463.16970 219.3
[M+CH3COO]- 477.18535 210.7
[M+Na-2H]- 439.14617 203.3
[M]+ 418.17095 208.6
[M]- 418.17205 208.6
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