CID 3008482

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

Structural Information

Molecular Formula
C19H24N2O3
SMILES
CC(=O)C1=CC(=C2C(=C1C(C)(C)C)C=CC(=N2)C(C)(C)C)[N+](=O)[O-]
InChI
InChI=1S/C19H24N2O3/c1-11(22)13-10-14(21(23)24)17-12(16(13)19(5,6)7)8-9-15(20-17)18(2,3)4/h8-10H,1-7H3
InChIKey
XKEGETACXINNEH-UHFFFAOYSA-N
Compound name
1-(2,5-ditert-butyl-8-nitroquinolin-6-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

328.17868 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.18596 177.6
[M+Na]+ 351.16790 185.1
[M-H]- 327.17140 181.5
[M+NH4]+ 346.21250 191.5
[M+K]+ 367.14184 178.1
[M+H-H2O]+ 311.17594 175.8
[M+HCOO]- 373.17688 194.7
[M+CH3COO]- 387.19253 208.6
[M+Na-2H]- 349.15335 184.2
[M]+ 328.17813 179.6
[M]- 328.17923 179.6
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.