CID 15958438

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

Structural Information

Molecular Formula
C22H15NO4S
SMILES
C1=CC=C(C=C1)NC2=C(C(=O)C3=CC=CC=C3C2=O)S(=O)C4=CC=C(C=C4)O
InChI
InChI=1S/C22H15NO4S/c24-15-10-12-16(13-11-15)28(27)22-19(23-14-6-2-1-3-7-14)20(25)17-8-4-5-9-18(17)21(22)26/h1-13,23-24H
InChIKey
ROAFXJBERNEJPX-UHFFFAOYSA-N
Compound name
2-anilino-3-(4-hydroxyphenyl)sulfinylnaphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

389.07217 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.07945 188.0
[M+Na]+ 412.06139 195.7
[M-H]- 388.06489 197.4
[M+NH4]+ 407.10599 199.3
[M+K]+ 428.03533 189.2
[M+H-H2O]+ 372.06943 178.9
[M+HCOO]- 434.07037 203.9
[M+CH3COO]- 448.08602 197.7
[M+Na-2H]- 410.04684 190.3
[M]+ 389.07162 189.2
[M]- 389.07272 189.2
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.