CID 511488

Probes1_000402

Structural Information

Molecular Formula
C20H13ClO6
SMILES
CC(=O)C(C1=C(C(=O)C(=O)C2=C1OC=C2C(=O)C3=CC=CC=C3)Cl)C(=O)C
InChI
InChI=1S/C20H13ClO6/c1-9(22)13(10(2)23)15-16(21)19(26)18(25)14-12(8-27-20(14)15)17(24)11-6-4-3-5-7-11/h3-8,13H,1-2H3
InChIKey
YYLINSDIMHKSFY-UHFFFAOYSA-N
Compound name
3-benzoyl-6-chloro-7-(2,4-dioxopentan-3-yl)-1-benzofuran-4,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.04007 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.04735 182.5
[M+Na]+ 407.02929 191.7
[M-H]- 383.03279 191.7
[M+NH4]+ 402.07389 196.4
[M+K]+ 423.00323 188.6
[M+H-H2O]+ 367.03733 177.1
[M+HCOO]- 429.03827 196.7
[M+CH3COO]- 443.05392 220.1
[M+Na-2H]- 405.01474 180.0
[M]+ 384.03952 189.7
[M]- 384.04062 189.7
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

No patent data available for this compound.