CID 5273253

Chembl99524

Structural Information

Molecular Formula
C30H17ClO3S2
SMILES
C1=CC=C2C(=C1)C=CC=C2SC3=C(C(=O)C4=C(C=CC(=C4C3=O)O)Cl)SC5=CC=CC6=CC=CC=C65
InChI
InChI=1S/C30H17ClO3S2/c31-21-15-16-22(32)26-25(21)27(33)29(35-23-13-5-9-17-7-1-3-11-19(17)23)30(28(26)34)36-24-14-6-10-18-8-2-4-12-20(18)24/h1-16,32H
InChIKey
VBPVUXPPJUQORU-UHFFFAOYSA-N
Compound name
5-chloro-8-hydroxy-2,3-bis(naphthalen-1-ylsulfanyl)naphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

524.03076 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.03804 217.3
[M+Na]+ 547.01998 228.6
[M-H]- 523.02348 227.6
[M+NH4]+ 542.06458 227.0
[M+K]+ 562.99392 219.0
[M+H-H2O]+ 507.02802 208.5
[M+HCOO]- 569.02896 221.6
[M+CH3COO]- 583.04461 225.3
[M+Na-2H]- 545.00543 220.7
[M]+ 524.03021 225.0
[M]- 524.03131 225.0
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.