CID 492582

Chembl32495

Structural Information

Molecular Formula
C19H22N2O2
SMILES
CC(C)(C#CC#CCN(C)C1=CC=CC2=C1CCC(=O)N2)OC
InChI
InChI=1S/C19H22N2O2/c1-19(2,23-4)13-6-5-7-14-21(3)17-10-8-9-16-15(17)11-12-18(22)20-16/h8-10H,11-12,14H2,1-4H3,(H,20,22)
InChIKey
KRQDKCANANTEOQ-UHFFFAOYSA-N
Compound name
5-[(6-methoxy-6-methylhepta-2,4-diynyl)-methylamino]-3,4-dihydro-1H-quinolin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

310.16812 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.17540 183.2
[M+Na]+ 333.15734 191.5
[M-H]- 309.16084 183.5
[M+NH4]+ 328.20194 192.1
[M+K]+ 349.13128 184.3
[M+H-H2O]+ 293.16538 167.8
[M+HCOO]- 355.16632 187.7
[M+CH3COO]- 369.18197 225.7
[M+Na-2H]- 331.14279 182.2
[M]+ 310.16757 173.7
[M]- 310.16867 173.7
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.