CID 487109

Chembl316833

Structural Information

Molecular Formula
C18H15ClO4
SMILES
CC1(CC(=O)C(C(=O)C1)C2=C(C(=O)C3=CC=CC=C3C2=O)Cl)C
InChI
InChI=1S/C18H15ClO4/c1-18(2)7-11(20)13(12(21)8-18)14-15(19)17(23)10-6-4-3-5-9(10)16(14)22/h3-6,13H,7-8H2,1-2H3
InChIKey
KACJILXRDXHVHH-UHFFFAOYSA-N
Compound name
2-chloro-3-(4,4-dimethyl-2,6-dioxocyclohexyl)naphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

330.0659 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.07318 169.1
[M+Na]+ 353.05512 180.3
[M-H]- 329.05862 177.3
[M+NH4]+ 348.09972 187.6
[M+K]+ 369.02906 174.7
[M+H-H2O]+ 313.06316 163.3
[M+HCOO]- 375.06410 183.1
[M+CH3COO]- 389.07975 210.1
[M+Na-2H]- 351.04057 170.6
[M]+ 330.06535 171.0
[M]- 330.06645 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

literature stripe

Patent stripe

No patent data available for this compound.