CID 11718406

2-(benzenesulfinyl)-3-(p-tolylsulfanyl)naphthalene-1,4-diol

Structural Information

Molecular Formula
C23H18O3S2
SMILES
CC1=CC=C(C=C1)SC2=C(C3=CC=CC=C3C(=C2S(=O)C4=CC=CC=C4)O)O
InChI
InChI=1S/C23H18O3S2/c1-15-11-13-16(14-12-15)27-22-20(24)18-9-5-6-10-19(18)21(25)23(22)28(26)17-7-3-2-4-8-17/h2-14,24-25H,1H3
InChIKey
NTUIFEIVKMZLPO-UHFFFAOYSA-N
Compound name
2-(benzenesulfinyl)-3-(4-methylphenyl)sulfanylnaphthalene-1,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

406.06973 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.07701 189.8
[M+Na]+ 429.05895 198.2
[M-H]- 405.06245 197.4
[M+NH4]+ 424.10355 200.8
[M+K]+ 445.03289 189.8
[M+H-H2O]+ 389.06699 182.0
[M+HCOO]- 451.06793 198.7
[M+CH3COO]- 465.08358 198.8
[M+Na-2H]- 427.04440 190.8
[M]+ 406.06918 192.7
[M]- 406.07028 192.7
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.