CID 11626294

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

Structural Information

Molecular Formula
C22H15NO5S2
SMILES
C1=CC=C(C=C1)S(=O)C2=C(C3=CC=CC=C3C(=C2SC4=CC=C(C=C4)[N+](=O)[O-])O)O
InChI
InChI=1S/C22H15NO5S2/c24-19-17-8-4-5-9-18(17)20(25)22(30(28)16-6-2-1-3-7-16)21(19)29-15-12-10-14(11-13-15)23(26)27/h1-13,24-25H
InChIKey
SEPHOWPSRJCRAI-UHFFFAOYSA-N
Compound name
2-(benzenesulfinyl)-3-(4-nitrophenyl)sulfanylnaphthalene-1,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

437.03915 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.04643 193.6
[M+Na]+ 460.02837 198.6
[M-H]- 436.03187 200.6
[M+NH4]+ 455.07297 201.4
[M+K]+ 476.00231 187.0
[M+H-H2O]+ 420.03641 189.0
[M+HCOO]- 482.03735 203.1
[M+CH3COO]- 496.05300 216.3
[M+Na-2H]- 458.01382 197.5
[M]+ 437.03860 193.5
[M]- 437.03970 193.5
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.