CID 6476834

Chembl36445

Structural Information

Molecular Formula
C21H28N2O
SMILES
CCCN(C/C=C/C#CC(C)(C)C)C1=CC=CC2=C1CCC(=O)N2
InChI
InChI=1S/C21H28N2O/c1-5-15-23(16-8-6-7-14-21(2,3)4)19-11-9-10-18-17(19)12-13-20(24)22-18/h6,8-11H,5,12-13,15-16H2,1-4H3,(H,22,24)/b8-6+
InChIKey
VFIRXLCSXJPLRU-SOFGYWHQSA-N
Compound name
5-[[(E)-6,6-dimethylhept-2-en-4-ynyl]-propylamino]-3,4-dihydro-1H-quinolin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

324.22015 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.227426 185.7
[M+Na]+ 347.209368 192.2
[M-H]- 323.212874 185.6
[M+NH4]+ 342.253973 197.7
[M+K]+ 363.183308 184.6
[M+H-H2O]+ 307.217410 172.0
[M+HCOO]- 369.218351 195.8
[M+CH3COO]- 383.234001 218.0
[M+Na-2H]- 345.194816 186.1
[M]+ 324.21960142 178.7
[M]- 324.22069858 178.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.