CID 15958443

[3-(benzenesulfinyl)-1,4-dihydroxy-2-naphthyl] thiohypobromite

Structural Information

Molecular Formula
C16H11BrO3S2
SMILES
C1=CC=C(C=C1)S(=O)C2=C(C3=CC=CC=C3C(=C2SBr)O)O
InChI
InChI=1S/C16H11BrO3S2/c17-21-15-13(18)11-8-4-5-9-12(11)14(19)16(15)22(20)10-6-2-1-3-7-10/h1-9,18-19H
InChIKey
YLLZSIBFNPEBPE-UHFFFAOYSA-N
Compound name
[3-(benzenesulfinyl)-1,4-dihydroxynaphthalen-2-yl] thiohypobromite
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

393.9333 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.94058 160.4
[M+Na]+ 416.92252 172.6
[M-H]- 392.92602 167.9
[M+NH4]+ 411.96712 176.4
[M+K]+ 432.89646 158.2
[M+H-H2O]+ 376.93056 161.0
[M+HCOO]- 438.93150 168.7
[M+CH3COO]- 452.94715 173.1
[M+Na-2H]- 414.90797 165.1
[M]+ 393.93275 181.5
[M]- 393.93385 181.5
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.