CID 5477833

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

Structural Information

Molecular Formula
C18H28N2O
SMILES
CC1=C(C=C(C=C1)/C=C/C(=O)C(CN(C)C)CN(C)C)C
InChI
InChI=1S/C18H28N2O/c1-14-7-8-16(11-15(14)2)9-10-18(21)17(12-19(3)4)13-20(5)6/h7-11,17H,12-13H2,1-6H3/b10-9+
InChIKey
XSDGPKZRENOEDZ-MDZDMXLPSA-N
Compound name
(E)-5-(dimethylamino)-4-[(dimethylamino)methyl]-1-(3,4-dimethylphenyl)pent-1-en-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.22015 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.22743 174.1
[M+Na]+ 311.20937 178.3
[M-H]- 287.21287 179.8
[M+NH4]+ 306.25397 190.7
[M+K]+ 327.18331 177.3
[M+H-H2O]+ 271.21741 166.3
[M+HCOO]- 333.21835 197.3
[M+CH3COO]- 347.23400 218.9
[M+Na-2H]- 309.19482 172.7
[M]+ 288.21960 177.8
[M]- 288.22070 177.8
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.