CID 272648

Nsc117271

Structural Information

Molecular Formula
C27H15ClO6
SMILES
C1=CC=C2C(=C1)C(=C(C(=O)C2=O)C(C3=CC=C(C=C3)Cl)C4=C(C5=CC=CC=C5C(=O)C4=O)O)O
InChI
InChI=1S/C27H15ClO6/c28-14-11-9-13(10-12-14)19(20-22(29)15-5-1-3-7-17(15)24(31)26(20)33)21-23(30)16-6-2-4-8-18(16)25(32)27(21)34/h1-12,19,29-30H
InChIKey
HVYRMCCQYYCOET-UHFFFAOYSA-N
Compound name
3-[(4-chlorophenyl)-(1-hydroxy-3,4-dioxonaphthalen-2-yl)methyl]-4-hydroxynaphthalene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

470.05573 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.06301 207.6
[M+Na]+ 493.04495 217.4
[M-H]- 469.04845 217.1
[M+NH4]+ 488.08955 216.7
[M+K]+ 509.01889 210.8
[M+H-H2O]+ 453.05299 198.1
[M+HCOO]- 515.05393 217.9
[M+CH3COO]- 529.06958 216.3
[M+Na-2H]- 491.03040 207.0
[M]+ 470.05518 210.6
[M]- 470.05628 210.6
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.