CID 489116

Chembl52631

Structural Information

Molecular Formula
C22H26N2O4
SMILES
CCC1=C(OC2=C1C(=CC=C2)OCCCNCC3=CN=CC=C3)C(=O)OCC
InChI
InChI=1S/C22H26N2O4/c1-3-17-20-18(9-5-10-19(20)28-21(17)22(25)26-4-2)27-13-7-12-24-15-16-8-6-11-23-14-16/h5-6,8-11,14,24H,3-4,7,12-13,15H2,1-2H3
InChIKey
JMQTXYVAPRXHMV-UHFFFAOYSA-N
Compound name
ethyl 3-ethyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

13
Patents

382.18927 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.19655 193.6
[M+Na]+ 405.17849 200.3
[M-H]- 381.18199 200.5
[M+NH4]+ 400.22309 205.1
[M+K]+ 421.15243 197.1
[M+H-H2O]+ 365.18653 184.0
[M+HCOO]- 427.18747 215.8
[M+CH3COO]- 441.20312 221.8
[M+Na-2H]- 403.16394 196.6
[M]+ 382.18872 202.1
[M]- 382.18982 202.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.