CID 15958441

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

Structural Information

Molecular Formula
C23H17NO5S
SMILES
COC1=CC=C(C=C1)NC2=C(C(=O)C3=CC=CC=C3C2=O)S(=O)C4=CC=C(C=C4)O
InChI
InChI=1S/C23H17NO5S/c1-29-16-10-6-14(7-11-16)24-20-21(26)18-4-2-3-5-19(18)22(27)23(20)30(28)17-12-8-15(25)9-13-17/h2-13,24-25H,1H3
InChIKey
JXNJKOOXOYHVIE-UHFFFAOYSA-N
Compound name
2-(4-hydroxyphenyl)sulfinyl-3-(4-methoxyanilino)naphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

419.08273 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.09001 195.6
[M+Na]+ 442.07195 203.3
[M-H]- 418.07545 205.1
[M+NH4]+ 437.11655 205.7
[M+K]+ 458.04589 197.6
[M+H-H2O]+ 402.07999 186.1
[M+HCOO]- 464.08093 211.2
[M+CH3COO]- 478.09658 226.1
[M+Na-2H]- 440.05740 197.0
[M]+ 419.08218 198.9
[M]- 419.08328 198.9
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.