CID 3008497

1-(4-ethyl-8-nitro-5-propoxy-6-quinolyl)ethanone

Structural Information

Molecular Formula
C16H18N2O4
SMILES
CCCOC1=C(C=C(C2=NC=CC(=C12)CC)[N+](=O)[O-])C(=O)C
InChI
InChI=1S/C16H18N2O4/c1-4-8-22-16-12(10(3)19)9-13(18(20)21)15-14(16)11(5-2)6-7-17-15/h6-7,9H,4-5,8H2,1-3H3
InChIKey
LYEIAMNDKHWRFO-UHFFFAOYSA-N
Compound name
1-(4-ethyl-8-nitro-5-propoxyquinolin-6-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

302.12665 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.13393 169.2
[M+Na]+ 325.11587 176.7
[M-H]- 301.11937 172.7
[M+NH4]+ 320.16047 183.5
[M+K]+ 341.08981 169.7
[M+H-H2O]+ 285.12391 166.0
[M+HCOO]- 347.12485 190.5
[M+CH3COO]- 361.14050 202.5
[M+Na-2H]- 323.10132 174.4
[M]+ 302.12610 172.6
[M]- 302.12720 172.6
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.