CID 6481295

2-(4-chlorophenyl)sulfanyl-5-hydroxy-naphthalene-1,4-dione

Structural Information

Molecular Formula
C16H9ClO3S
SMILES
C1=CC2=C(C(=C1)O)C(=O)C=C(C2=O)SC3=CC=C(C=C3)Cl
InChI
InChI=1S/C16H9ClO3S/c17-9-4-6-10(7-5-9)21-14-8-13(19)15-11(16(14)20)2-1-3-12(15)18/h1-8,18H
InChIKey
ZVNDQESEJGBAER-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)sulfanyl-5-hydroxynaphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

315.9961 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.00338 165.2
[M+Na]+ 338.98532 176.5
[M-H]- 314.98882 172.4
[M+NH4]+ 334.02992 182.0
[M+K]+ 354.95926 169.4
[M+H-H2O]+ 298.99336 159.5
[M+HCOO]- 360.99430 177.2
[M+CH3COO]- 375.00995 177.5
[M+Na-2H]- 336.97077 167.8
[M]+ 315.99555 170.0
[M]- 315.99665 170.0
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.