CID 5477840

1-penten-3-one, 5-(dimethylamino)-4-((dimethylamino)methyl)-1-(3-methoxyphenyl)-, dihydrochloride, (e)-

Structural Information

Molecular Formula
C17H26N2O2
SMILES
CN(C)CC(CN(C)C)C(=O)/C=C/C1=CC(=CC=C1)OC
InChI
InChI=1S/C17H26N2O2/c1-18(2)12-15(13-19(3)4)17(20)10-9-14-7-6-8-16(11-14)21-5/h6-11,15H,12-13H2,1-5H3/b10-9+
InChIKey
MRGDKRUSLBXIPN-MDZDMXLPSA-N
Compound name
(E)-5-(dimethylamino)-4-[(dimethylamino)methyl]-1-(3-methoxyphenyl)pent-1-en-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.19943 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.206706 173.5
[M+Na]+ 313.188648 177.1
[M-H]- 289.192154 179.0
[M+NH4]+ 308.233253 189.6
[M+K]+ 329.162588 176.8
[M+H-H2O]+ 273.196690 165.4
[M+HCOO]- 335.197631 197.3
[M+CH3COO]- 349.213281 216.7
[M+Na-2H]- 311.174096 173.3
[M]+ 290.19888142 177.9
[M]- 290.19997858 177.9
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.