CID 3008498

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

Structural Information

Molecular Formula
C16H18N2O4
SMILES
CCC1=C2C(=C(C=C(C2=NC=C1)[N+](=O)[O-])C(=O)C)OC(C)C
InChI
InChI=1S/C16H18N2O4/c1-5-11-6-7-17-15-13(18(20)21)8-12(10(4)19)16(14(11)15)22-9(2)3/h6-9H,5H2,1-4H3
InChIKey
MNJSEKLLDOGSTE-UHFFFAOYSA-N
Compound name
1-(4-ethyl-8-nitro-5-propan-2-yloxyquinolin-6-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

302.12665 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.13393 168.3
[M+Na]+ 325.11587 175.5
[M-H]- 301.11937 171.8
[M+NH4]+ 320.16047 182.5
[M+K]+ 341.08981 169.1
[M+H-H2O]+ 285.12391 165.3
[M+HCOO]- 347.12485 188.6
[M+CH3COO]- 361.14050 203.2
[M+Na-2H]- 323.10132 172.4
[M]+ 302.12610 171.0
[M]- 302.12720 171.0
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.