CID 15958440

2-(4-bromoanilino)-3-(4-hydroxyphenyl)sulfinyl-naphthalene-1,4-dione

Structural Information

Molecular Formula
C22H14BrNO4S
SMILES
C1=CC=C2C(=C1)C(=O)C(=C(C2=O)S(=O)C3=CC=C(C=C3)O)NC4=CC=C(C=C4)Br
InChI
InChI=1S/C22H14BrNO4S/c23-13-5-7-14(8-6-13)24-19-20(26)17-3-1-2-4-18(17)21(27)22(19)29(28)16-11-9-15(25)10-12-16/h1-12,24-25H
InChIKey
OGKDKTZVLPGEBH-UHFFFAOYSA-N
Compound name
2-(4-bromoanilino)-3-(4-hydroxyphenyl)sulfinylnaphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

466.9827 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.98998 191.0
[M+Na]+ 489.97192 201.3
[M-H]- 465.97542 202.4
[M+NH4]+ 485.01652 203.2
[M+K]+ 505.94586 188.1
[M+H-H2O]+ 449.97996 188.5
[M+HCOO]- 511.98090 204.5
[M+CH3COO]- 525.99655 202.2
[M+Na-2H]- 487.95737 194.0
[M]+ 466.98215 210.8
[M]- 466.98325 210.8
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.