CID 6481308

5-hydroxy-2,3-bis(p-tolylsulfanyl)naphthalene-1,4-dione

Structural Information

Molecular Formula
C24H18O3S2
SMILES
CC1=CC=C(C=C1)SC2=C(C(=O)C3=C(C2=O)C=CC=C3O)SC4=CC=C(C=C4)C
InChI
InChI=1S/C24H18O3S2/c1-14-6-10-16(11-7-14)28-23-21(26)18-4-3-5-19(25)20(18)22(27)24(23)29-17-12-8-15(2)9-13-17/h3-13,25H,1-2H3
InChIKey
BXXXJMRGRMRGJO-UHFFFAOYSA-N
Compound name
5-hydroxy-2,3-bis[(4-methylphenyl)sulfanyl]naphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

418.06973 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.07701 194.9
[M+Na]+ 441.05895 204.4
[M-H]- 417.06245 203.9
[M+NH4]+ 436.10355 206.5
[M+K]+ 457.03289 195.8
[M+H-H2O]+ 401.06699 186.5
[M+HCOO]- 463.06793 204.5
[M+CH3COO]- 477.08358 204.3
[M+Na-2H]- 439.04440 194.2
[M]+ 418.06918 199.0
[M]- 418.07028 199.0
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.