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]+ 325.22743 185.7
[M+Na]+ 347.20937 192.2
[M-H]- 323.21287 185.6
[M+NH4]+ 342.25397 197.7
[M+K]+ 363.18331 184.6
[M+H-H2O]+ 307.21741 172.0
[M+HCOO]- 369.21835 195.8
[M+CH3COO]- 383.23400 218.0
[M+Na-2H]- 345.19482 186.1
[M]+ 324.21960 178.7
[M]- 324.22070 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.