CID 27444

Etabenzarone

Structural Information

Molecular Formula
C23H27NO3
SMILES
CCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC=C(C=C3)OCCN(CC)CC
InChI
InChI=1S/C23H27NO3/c1-4-20-22(19-9-7-8-10-21(19)27-20)23(25)17-11-13-18(14-12-17)26-16-15-24(5-2)6-3/h7-14H,4-6,15-16H2,1-3H3
InChIKey
SNNLEHVMRDCTNG-UHFFFAOYSA-N
Compound name
[4-[2-(diethylamino)ethoxy]phenyl]-(2-ethyl-1-benzofuran-3-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

365.1991 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.20638 192.2
[M+Na]+ 388.18832 198.9
[M-H]- 364.19182 201.8
[M+NH4]+ 383.23292 206.5
[M+K]+ 404.16226 196.3
[M+H-H2O]+ 348.19636 183.5
[M+HCOO]- 410.19730 215.7
[M+CH3COO]- 424.21295 224.0
[M+Na-2H]- 386.17377 193.7
[M]+ 365.19855 200.5
[M]- 365.19965 200.5
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