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]+ 273.123376 160.6
[M+Na]+ 295.105318 168.5
[M-H]- 271.108824 164.5
[M+NH4]+ 290.149923 176.3
[M+K]+ 311.079258 161.6
[M+H-H2O]+ 255.113360 158.5
[M+HCOO]- 317.114301 180.7
[M+CH3COO]- 331.129951 195.7
[M+Na-2H]- 293.090766 168.3
[M]+ 272.11555142 161.4
[M]- 272.11664858 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.