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]+ 249.19614 157.0
[M+Na]+ 271.17808 159.3
[M-H]- 247.18158 162.6
[M+NH4]+ 266.22268 173.2
[M+K]+ 287.15202 163.6
[M+H-H2O]+ 231.18612 150.4
[M+HCOO]- 293.18706 179.7
[M+CH3COO]- 307.20271 207.0
[M+Na-2H]- 269.16353 158.6
[M]+ 248.18831 155.5
[M]- 248.18941 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.