CID 487110

Chembl318067

Structural Information

Molecular Formula
C21H15ClO5
SMILES
CC(=O)C(C1=C(C(=O)C2=CC=CC=C2C1=O)Cl)C(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C21H15ClO5/c1-12(23)16(21(26)27-11-13-7-3-2-4-8-13)17-18(22)20(25)15-10-6-5-9-14(15)19(17)24/h2-10,16H,11H2,1H3
InChIKey
IHCTVFIGDKTSIG-UHFFFAOYSA-N
Compound name
benzyl 2-(3-chloro-1,4-dioxonaphthalen-2-yl)-3-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

382.0608 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.06808 183.3
[M+Na]+ 405.05002 191.4
[M-H]- 381.05352 190.9
[M+NH4]+ 400.09462 196.6
[M+K]+ 421.02396 186.6
[M+H-H2O]+ 365.05806 175.9
[M+HCOO]- 427.05900 197.9
[M+CH3COO]- 441.07465 218.7
[M+Na-2H]- 403.03547 183.6
[M]+ 382.06025 188.7
[M]- 382.06135 188.7
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.