CID 141304383

Quintrione

Structural Information

Molecular Formula
C16H11Cl2NO3
SMILES
C1CC(=O)C(C(=O)C1)C(=O)C2=C(C=CC3=CC(=CN=C32)Cl)Cl
InChI
InChI=1S/C16H11Cl2NO3/c17-9-6-8-4-5-10(18)13(15(8)19-7-9)16(22)14-11(20)2-1-3-12(14)21/h4-7,14H,1-3H2
InChIKey
SZPMWKUJLQEAEL-UHFFFAOYSA-N
Compound name
2-(3,7-dichloroquinoline-8-carbonyl)cyclohexane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

81
Patents

335.0116 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.01888 169.8
[M+Na]+ 358.00082 179.8
[M-H]- 334.00432 175.3
[M+NH4]+ 353.04542 184.6
[M+K]+ 373.97476 173.3
[M+H-H2O]+ 318.00886 162.9
[M+HCOO]- 380.00980 178.1
[M+CH3COO]- 394.02545 208.0
[M+Na-2H]- 355.98627 171.2
[M]+ 335.01105 171.7
[M]- 335.01215 171.7
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

patents stripe