CID 6481312

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

Structural Information

Molecular Formula
C22H14O3S2
SMILES
C1=CC=C(C=C1)SC2=C(C(=O)C3=C(C2=O)C=CC=C3O)SC4=CC=CC=C4
InChI
InChI=1S/C22H14O3S2/c23-17-13-7-12-16-18(17)20(25)22(27-15-10-5-2-6-11-15)21(19(16)24)26-14-8-3-1-4-9-14/h1-13,23H
InChIKey
KARRJJHNSCEELH-UHFFFAOYSA-N
Compound name
5-hydroxy-2,3-bis(phenylsulfanyl)naphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

390.03842 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.04570 186.7
[M+Na]+ 413.02764 195.9
[M-H]- 389.03114 195.6
[M+NH4]+ 408.07224 199.0
[M+K]+ 429.00158 187.4
[M+H-H2O]+ 373.03568 178.6
[M+HCOO]- 435.03662 197.3
[M+CH3COO]- 449.05227 196.4
[M+Na-2H]- 411.01309 188.3
[M]+ 390.03787 189.4
[M]- 390.03897 189.4
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.