CID 3008493

1-(2-tert-butyl-5-methoxy-8-nitro-6-quinolyl)ethanone

Structural Information

Molecular Formula
C16H18N2O4
SMILES
CC(=O)C1=CC(=C2C(=C1OC)C=CC(=N2)C(C)(C)C)[N+](=O)[O-]
InChI
InChI=1S/C16H18N2O4/c1-9(19)11-8-12(18(20)21)14-10(15(11)22-5)6-7-13(17-14)16(2,3)4/h6-8H,1-5H3
InChIKey
SNOFRDYHZZQXIV-UHFFFAOYSA-N
Compound name
1-(2-tert-butyl-5-methoxy-8-nitroquinolin-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 168.3
[M+Na]+ 325.11587 176.4
[M-H]- 301.11937 172.3
[M+NH4]+ 320.16047 182.9
[M+K]+ 341.08981 170.0
[M+H-H2O]+ 285.12391 166.0
[M+HCOO]- 347.12485 188.1
[M+CH3COO]- 361.14050 202.1
[M+Na-2H]- 323.10132 175.0
[M]+ 302.12610 171.1
[M]- 302.12720 171.1
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.