CID 492580

Chembl35671

Structural Information

Molecular Formula
C17H18N2O
SMILES
CCC#CC#CCN(C)C1=CC=CC2=C1CCC(=O)N2
InChI
InChI=1S/C17H18N2O/c1-3-4-5-6-7-13-19(2)16-10-8-9-15-14(16)11-12-17(20)18-15/h8-10H,3,11-13H2,1-2H3,(H,18,20)
InChIKey
QKLQLNRQVUXLDG-UHFFFAOYSA-N
Compound name
5-[hepta-2,4-diynyl(methyl)amino]-3,4-dihydro-1H-quinolin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

266.1419 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.14918 170.9
[M+Na]+ 289.13112 179.9
[M-H]- 265.13462 171.3
[M+NH4]+ 284.17572 181.0
[M+K]+ 305.10506 171.8
[M+H-H2O]+ 249.13916 155.5
[M+HCOO]- 311.14010 176.8
[M+CH3COO]- 325.15575 220.2
[M+Na-2H]- 287.11657 170.4
[M]+ 266.14135 160.5
[M]- 266.14245 160.5
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.