CID 487111

Chembl95798

Structural Information

Molecular Formula
C17H15ClO5
SMILES
CC(C)OC(=O)C(C1=C(C(=O)C2=CC=CC=C2C1=O)Cl)C(=O)C
InChI
InChI=1S/C17H15ClO5/c1-8(2)23-17(22)12(9(3)19)13-14(18)16(21)11-7-5-4-6-10(11)15(13)20/h4-8,12H,1-3H3
InChIKey
ADKJBFJUDQLWBR-UHFFFAOYSA-N
Compound name
propan-2-yl 2-(3-chloro-1,4-dioxonaphthalen-2-yl)-3-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

334.0608 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.06808 167.8
[M+Na]+ 357.05002 176.3
[M-H]- 333.05352 172.6
[M+NH4]+ 352.09462 183.7
[M+K]+ 373.02396 173.1
[M+H-H2O]+ 317.05806 162.8
[M+HCOO]- 379.05900 181.6
[M+CH3COO]- 393.07465 211.7
[M+Na-2H]- 355.03547 166.9
[M]+ 334.06025 173.8
[M]- 334.06135 173.8
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.