CID 6435714

Zocainone

Structural Information

Molecular Formula
C22H27NO3
SMILES
CCN(CC)CCOC1=CC=CC=C1O/C(=C/C2=CC=CC=C2)/C(=O)C
InChI
InChI=1S/C22H27NO3/c1-4-23(5-2)15-16-25-20-13-9-10-14-21(20)26-22(18(3)24)17-19-11-7-6-8-12-19/h6-14,17H,4-5,15-16H2,1-3H3/b22-17+
InChIKey
RQLBJLHRLMDUGQ-OQKWZONESA-N
Compound name
(E)-3-[2-[2-(diethylamino)ethoxy]phenoxy]-4-phenylbut-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

52
Patents

353.1991 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.20638 188.9
[M+Na]+ 376.18832 191.9
[M-H]- 352.19182 195.6
[M+NH4]+ 371.23292 201.4
[M+K]+ 392.16226 189.1
[M+H-H2O]+ 336.19636 179.2
[M+HCOO]- 398.19730 211.0
[M+CH3COO]- 412.21295 220.8
[M+Na-2H]- 374.17377 189.0
[M]+ 353.19855 193.1
[M]- 353.19965 193.1
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.