CID 6476835

Chembl35735

Structural Information

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

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.227426 186.3
[M+Na]+ 347.209368 192.5
[M-H]- 323.212874 186.2
[M+NH4]+ 342.253973 198.1
[M+K]+ 363.183308 185.4
[M+H-H2O]+ 307.217410 172.8
[M+HCOO]- 369.218351 195.4
[M+CH3COO]- 383.234001 218.8
[M+Na-2H]- 345.194816 185.5
[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.