CID 6481309

1,4-naphthalenedione, 2,3-bis[(4-chlorophenyl)thio]-5-hydroxy-

Structural Information

Molecular Formula
C22H12Cl2O3S2
SMILES
C1=CC2=C(C(=C1)O)C(=O)C(=C(C2=O)SC3=CC=C(C=C3)Cl)SC4=CC=C(C=C4)Cl
InChI
InChI=1S/C22H12Cl2O3S2/c23-12-4-8-14(9-5-12)28-21-19(26)16-2-1-3-17(25)18(16)20(27)22(21)29-15-10-6-13(24)7-11-15/h1-11,25H
InChIKey
GXRJQEQPRGCJFF-UHFFFAOYSA-N
Compound name
2,3-bis[(4-chlorophenyl)sulfanyl]-5-hydroxynaphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

457.96048 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.96776 195.7
[M+Na]+ 480.94970 206.9
[M-H]- 456.95320 204.8
[M+NH4]+ 475.99430 207.4
[M+K]+ 496.92364 197.6
[M+H-H2O]+ 440.95774 189.9
[M+HCOO]- 502.95868 197.2
[M+CH3COO]- 516.97433 205.1
[M+Na-2H]- 478.93515 195.4
[M]+ 457.95993 203.0
[M]- 457.96103 203.0
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.