CID 155514123

Chembl4439807

Structural Information

Molecular Formula
C18H23ClN2O2
SMILES
CCCCCCCCNC1=C(C(=O)C2=C(C1=O)C=CC(=N2)C)Cl
InChI
InChI=1S/C18H23ClN2O2/c1-3-4-5-6-7-8-11-20-16-14(19)18(23)15-13(17(16)22)10-9-12(2)21-15/h9-10,20H,3-8,11H2,1-2H3
InChIKey
ZUIQHXISXCQLFX-UHFFFAOYSA-N
Compound name
7-chloro-2-methyl-6-(octylamino)quinoline-5,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

334.1448 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.15208 179.7
[M+Na]+ 357.13402 188.5
[M-H]- 333.13752 182.4
[M+NH4]+ 352.17862 194.6
[M+K]+ 373.10796 181.9
[M+H-H2O]+ 317.14206 172.5
[M+HCOO]- 379.14300 195.4
[M+CH3COO]- 393.15865 215.7
[M+Na-2H]- 355.11947 181.6
[M]+ 334.14425 185.3
[M]- 334.14535 185.3
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.