CID 559497

(2-butylbenzofuran-3-yl)[4-[2-(diethylamino)ethoxy]phenyl]methanone oxalate

Structural Information

Molecular Formula
C25H31NO3
SMILES
CCCCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC=C(C=C3)OCCN(CC)CC
InChI
InChI=1S/C25H31NO3/c1-4-7-11-23-24(21-10-8-9-12-22(21)29-23)25(27)19-13-15-20(16-14-19)28-18-17-26(5-2)6-3/h8-10,12-16H,4-7,11,17-18H2,1-3H3
InChIKey
PNZXBMCTFUFPLR-UHFFFAOYSA-N
Compound name
(2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]phenyl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

14
Patents

393.2304 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.23768 199.1
[M+Na]+ 416.21962 212.2
[M+NH4]+ 411.26422 206.4
[M+K]+ 432.19356 205.5
[M-H]- 392.22312 205.3
[M+Na-2H]- 414.20507 205.1
[M]+ 393.22985 202.8
[M]- 393.23095 202.8
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