CID 11719389

2-(benzenesulfinyl)-3-(4-bromoanilino)naphthalene-1,4-dione

Structural Information

Molecular Formula
C22H14BrNO3S
SMILES
C1=CC=C(C=C1)S(=O)C2=C(C(=O)C3=CC=CC=C3C2=O)NC4=CC=C(C=C4)Br
InChI
InChI=1S/C22H14BrNO3S/c23-14-10-12-15(13-11-14)24-19-20(25)17-8-4-5-9-18(17)21(26)22(19)28(27)16-6-2-1-3-7-16/h1-13,24H
InChIKey
ITQWJPKJYQRURV-UHFFFAOYSA-N
Compound name
2-(benzenesulfinyl)-3-(4-bromoanilino)naphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

450.9878 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.99508 188.5
[M+Na]+ 473.97702 199.0
[M-H]- 449.98052 201.0
[M+NH4]+ 469.02162 202.0
[M+K]+ 489.95096 185.7
[M+H-H2O]+ 433.98506 186.0
[M+HCOO]- 495.98600 203.4
[M+CH3COO]- 510.00165 200.3
[M+Na-2H]- 471.96247 192.3
[M]+ 450.98725 208.3
[M]- 450.98835 208.3
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.