CID 15959328

2,3-bis[(4-bromophenyl)sulfanyl]naphthalene-1,4-dione

Structural Information

Molecular Formula
C22H12Br2O2S2
SMILES
C1=CC=C2C(=C1)C(=O)C(=C(C2=O)SC3=CC=C(C=C3)Br)SC4=CC=C(C=C4)Br
InChI
InChI=1S/C22H12Br2O2S2/c23-13-5-9-15(10-6-13)27-21-19(25)17-3-1-2-4-18(17)20(26)22(21)28-16-11-7-14(24)8-12-16/h1-12H
InChIKey
OJAKHIGRFKTEJL-UHFFFAOYSA-N
Compound name
2,3-bis[(4-bromophenyl)sulfanyl]naphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

529.86456 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.87184 164.7
[M+Na]+ 552.85378 176.3
[M-H]- 528.85728 176.5
[M+NH4]+ 547.89838 178.3
[M+K]+ 568.82772 159.8
[M+H-H2O]+ 512.86182 173.1
[M+HCOO]- 574.86276 172.1
[M+CH3COO]- 588.87841 177.2
[M+Na-2H]- 550.83923 169.7
[M]+ 529.86401 201.0
[M]- 529.86511 201.0
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.