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]+ 283.18050 174.7
[M+Na]+ 305.16244 182.3
[M-H]- 281.16594 173.8
[M+NH4]+ 300.20704 187.7
[M+K]+ 321.13638 174.2
[M+H-H2O]+ 265.17048 161.7
[M+HCOO]- 327.17142 185.2
[M+CH3COO]- 341.18707 207.0
[M+Na-2H]- 303.14789 177.1
[M]+ 282.17267 165.7
[M]- 282.17377 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.