CID 28951

2,4,6-cycloheptatrien-1-one, 2-((2-(diisopropylamino)ethyl)amino)-, dihydrochloride

Structural Information

Molecular Formula
C15H24N2O
SMILES
CC(C)N(CCNC1=CC=CC=CC1=O)C(C)C
InChI
InChI=1S/C15H24N2O/c1-12(2)17(13(3)4)11-10-16-14-8-6-5-7-9-15(14)18/h5-9,12-13H,10-11H2,1-4H3,(H,16,18)
InChIKey
NWTYAHCVCSPDBW-UHFFFAOYSA-N
Compound name
2-[2-[di(propan-2-yl)amino]ethylamino]cyclohepta-2,4,6-trien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.18886 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.196136 157.0
[M+Na]+ 271.178078 159.3
[M-H]- 247.181584 162.6
[M+NH4]+ 266.222683 173.2
[M+K]+ 287.152018 163.6
[M+H-H2O]+ 231.186120 150.4
[M+HCOO]- 293.187061 179.7
[M+CH3COO]- 307.202711 207.0
[M+Na-2H]- 269.163526 158.6
[M]+ 248.18831142 155.5
[M]- 248.18940858 155.5
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.