CID 5477760

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

Structural Information

Molecular Formula
C18H28N2O3
SMILES
CN(C)CC(CN(C)C)C(=O)/C=C/C1=CC(=C(C=C1)OC)OC
InChI
InChI=1S/C18H28N2O3/c1-19(2)12-15(13-20(3)4)16(21)9-7-14-8-10-17(22-5)18(11-14)23-6/h7-11,15H,12-13H2,1-6H3/b9-7+
InChIKey
WPVFLUXMRUARBD-VQHVLOKHSA-N
Compound name
(E)-1-(3,4-dimethoxyphenyl)-5-(dimethylamino)-4-[(dimethylamino)methyl]pent-1-en-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.21 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.217276 180.3
[M+Na]+ 343.199218 184.2
[M-H]- 319.202724 185.9
[M+NH4]+ 338.243823 195.4
[M+K]+ 359.173158 184.5
[M+H-H2O]+ 303.207260 172.0
[M+HCOO]- 365.208201 203.9
[M+CH3COO]- 379.223851 222.9
[M+Na-2H]- 341.184666 179.0
[M]+ 320.20945142 186.8
[M]- 320.21054858 186.8
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.