CID 5273252

Chembl99075

Structural Information

Molecular Formula
C22H13ClO3S2
SMILES
C1=CC=C(C=C1)SC2=C(C(=O)C3=C(C=CC(=C3C2=O)O)Cl)SC4=CC=CC=C4
InChI
InChI=1S/C22H13ClO3S2/c23-15-11-12-16(24)18-17(15)19(25)21(27-13-7-3-1-4-8-13)22(20(18)26)28-14-9-5-2-6-10-14/h1-12,24H
InChIKey
KCSANSBCGQUWQM-UHFFFAOYSA-N
Compound name
5-chloro-8-hydroxy-2,3-bis(phenylsulfanyl)naphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

423.99945 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.00673 191.8
[M+Na]+ 446.98867 202.2
[M-H]- 422.99217 201.1
[M+NH4]+ 442.03327 204.0
[M+K]+ 462.96261 193.0
[M+H-H2O]+ 406.99671 184.9
[M+HCOO]- 468.99765 198.0
[M+CH3COO]- 483.01330 201.6
[M+Na-2H]- 444.97412 192.6
[M]+ 423.99890 197.3
[M]- 424.00000 197.3
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.