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]+ 291.20671 173.5
[M+Na]+ 313.18865 177.1
[M-H]- 289.19215 179.0
[M+NH4]+ 308.23325 189.6
[M+K]+ 329.16259 176.8
[M+H-H2O]+ 273.19669 165.4
[M+HCOO]- 335.19763 197.3
[M+CH3COO]- 349.21328 216.7
[M+Na-2H]- 311.17410 173.3
[M]+ 290.19888 177.9
[M]- 290.19998 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.