CID 3008479

1-(5-isopropyl-8-nitro-6-quinolyl)ethanone

Structural Information

Molecular Formula
C14H14N2O3
SMILES
CC(C)C1=C2C=CC=NC2=C(C=C1C(=O)C)[N+](=O)[O-]
InChI
InChI=1S/C14H14N2O3/c1-8(2)13-10-5-4-6-15-14(10)12(16(18)19)7-11(13)9(3)17/h4-8H,1-3H3
InChIKey
NCLALNIRIIYRMG-UHFFFAOYSA-N
Compound name
1-(8-nitro-5-propan-2-ylquinolin-6-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

258.10043 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.10771 155.7
[M+Na]+ 281.08965 163.2
[M-H]- 257.09315 159.3
[M+NH4]+ 276.13425 171.7
[M+K]+ 297.06359 156.6
[M+H-H2O]+ 241.09769 153.2
[M+HCOO]- 303.09863 176.7
[M+CH3COO]- 317.11428 193.9
[M+Na-2H]- 279.07510 161.5
[M]+ 258.09988 156.1
[M]- 258.10098 156.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.