CID 6476831

Chembl35516

Structural Information

Molecular Formula
C18H22N2O
SMILES
CC(C)(C)C#C/C=C/CNC1=CC=CC2=C1CCC(=O)N2
InChI
InChI=1S/C18H22N2O/c1-18(2,3)12-5-4-6-13-19-15-8-7-9-16-14(15)10-11-17(21)20-16/h4,6-9,19H,10-11,13H2,1-3H3,(H,20,21)/b6-4+
InChIKey
WJIWZINPWRBGKM-GQCTYLIASA-N
Compound name
5-[[(E)-6,6-dimethylhept-2-en-4-ynyl]amino]-3,4-dihydro-1H-quinolin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

282.17322 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.180496 174.7
[M+Na]+ 305.162438 182.3
[M-H]- 281.165944 173.8
[M+NH4]+ 300.207043 187.7
[M+K]+ 321.136378 174.2
[M+H-H2O]+ 265.170480 161.7
[M+HCOO]- 327.171421 185.2
[M+CH3COO]- 341.187071 207.0
[M+Na-2H]- 303.147886 177.1
[M]+ 282.17267142 165.7
[M]- 282.17376858 165.7
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.