CID 3008481

1-(2-tert-butyl-8-nitro-6-quinolyl)ethanone

Structural Information

Molecular Formula
C15H16N2O3
SMILES
CC(=O)C1=CC(=C2C(=C1)C=CC(=N2)C(C)(C)C)[N+](=O)[O-]
InChI
InChI=1S/C15H16N2O3/c1-9(18)11-7-10-5-6-13(15(2,3)4)16-14(10)12(8-11)17(19)20/h5-8H,1-4H3
InChIKey
GNYDQBHFCCFTCL-UHFFFAOYSA-N
Compound name
1-(2-tert-butyl-8-nitroquinolin-6-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

272.1161 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.12338 160.6
[M+Na]+ 295.10532 168.5
[M-H]- 271.10882 164.5
[M+NH4]+ 290.14992 176.3
[M+K]+ 311.07926 161.6
[M+H-H2O]+ 255.11336 158.5
[M+HCOO]- 317.11430 180.7
[M+CH3COO]- 331.12995 195.7
[M+Na-2H]- 293.09077 168.3
[M]+ 272.11555 161.4
[M]- 272.11665 161.4
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.