CID 500954

Chembl173962

Structural Information

Molecular Formula
C22H21N3O3S
SMILES
CC1=C(OC2=C1C(=CC=C2)OCCCNCC3=CN=CC=C3)C(=O)C4=NC=CS4
InChI
InChI=1S/C22H21N3O3S/c1-15-19-17(27-11-4-9-24-14-16-5-3-8-23-13-16)6-2-7-18(19)28-21(15)20(26)22-25-10-12-29-22/h2-3,5-8,10,12-13,24H,4,9,11,14H2,1H3
InChIKey
UEJDVRHNCIBADI-UHFFFAOYSA-N
Compound name
[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]-(1,3-thiazol-2-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

407.13037 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.13765 195.7
[M+Na]+ 430.11959 204.6
[M-H]- 406.12309 205.8
[M+NH4]+ 425.16419 207.4
[M+K]+ 446.09353 200.2
[M+H-H2O]+ 390.12763 187.4
[M+HCOO]- 452.12857 214.4
[M+CH3COO]- 466.14422 206.3
[M+Na-2H]- 428.10504 196.0
[M]+ 407.12982 204.4
[M]- 407.13092 204.4
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

No patent data available for this compound.