CID 3008480

1-(2,5-diisopropyl-8-nitro-6-quinolyl)ethanone

Structural Information

Molecular Formula
C17H20N2O3
SMILES
CC(C)C1=NC2=C(C=C(C(=C2C=C1)C(C)C)C(=O)C)[N+](=O)[O-]
InChI
InChI=1S/C17H20N2O3/c1-9(2)14-7-6-12-16(10(3)4)13(11(5)20)8-15(19(21)22)17(12)18-14/h6-10H,1-5H3
InChIKey
PGTURVZNEVXRCB-UHFFFAOYSA-N
Compound name
1-[8-nitro-2,5-di(propan-2-yl)quinolin-6-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

300.1474 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.154676 168.6
[M+Na]+ 323.136618 175.5
[M-H]- 299.140124 172.1
[M+NH4]+ 318.181223 183.0
[M+K]+ 339.110558 168.7
[M+H-H2O]+ 283.144660 166.0
[M+HCOO]- 345.145601 187.5
[M+CH3COO]- 359.161251 204.9
[M+Na-2H]- 321.122066 171.1
[M]+ 300.14685142 169.8
[M]- 300.14794858 169.8
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.