CID 135459824

Ro-41-o986

Structural Information

Molecular Formula
C18H20N2O
SMILES
CC(C)(C)C#C/C=C/C=NC1=CC=CC2=C1CCC(=O)N2
InChI
InChI=1S/C18H20N2O/c1-18(2,3)12-5-4-6-13-19-15-8-7-9-16-14(15)10-11-17(21)20-16/h4,6-9,13H,10-11H2,1-3H3,(H,20,21)/b6-4+,19-13?
InChIKey
ACCAYCZMZSVUGF-CDEIQBBSSA-N
Compound name
5-[[(E)-6,6-dimethylhept-2-en-4-ynylidene]amino]-3,4-dihydro-1H-quinolin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

280.15756 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.16484 173.7
[M+Na]+ 303.14678 182.0
[M-H]- 279.15028 174.1
[M+NH4]+ 298.19138 187.4
[M+K]+ 319.12072 174.0
[M+H-H2O]+ 263.15482 160.5
[M+HCOO]- 325.15576 185.8
[M+CH3COO]- 339.17141 207.9
[M+Na-2H]- 301.13223 176.4
[M]+ 280.15701 165.6
[M]- 280.15811 165.6
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.