CID 11677166

2-(benzenesulfinyl)-3-(4-bromophenyl)sulfanyl-naphthalene-1,4-diol

Structural Information

Molecular Formula
C22H15BrO3S2
SMILES
C1=CC=C(C=C1)S(=O)C2=C(C3=CC=CC=C3C(=C2SC4=CC=C(C=C4)Br)O)O
InChI
InChI=1S/C22H15BrO3S2/c23-14-10-12-15(13-11-14)27-21-19(24)17-8-4-5-9-18(17)20(25)22(21)28(26)16-6-2-1-3-7-16/h1-13,24-25H
InChIKey
SRIQBZFIIQWTLF-UHFFFAOYSA-N
Compound name
2-(benzenesulfinyl)-3-(4-bromophenyl)sulfanylnaphthalene-1,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

469.9646 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.97188 181.8
[M+Na]+ 492.95382 193.1
[M-H]- 468.95732 191.7
[M+NH4]+ 487.99842 194.5
[M+K]+ 508.92776 178.5
[M+H-H2O]+ 452.96186 181.3
[M+HCOO]- 514.96280 189.6
[M+CH3COO]- 528.97845 193.0
[M+Na-2H]- 490.93927 185.6
[M]+ 469.96405 202.5
[M]- 469.96515 202.5
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.