CID 15958439

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

Structural Information

Molecular Formula
C22H14ClNO4S
SMILES
C1=CC=C2C(=C1)C(=O)C(=C(C2=O)S(=O)C3=CC=C(C=C3)O)NC4=CC=C(C=C4)Cl
InChI
InChI=1S/C22H14ClNO4S/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
REBXAFNEJJWMQB-UHFFFAOYSA-N
Compound name
2-(4-chloroanilino)-3-(4-hydroxyphenyl)sulfinylnaphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

423.0332 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.04048 193.8
[M+Na]+ 446.02242 203.1
[M-H]- 422.02592 203.6
[M+NH4]+ 441.06702 205.1
[M+K]+ 461.99636 195.6
[M+H-H2O]+ 406.03046 185.9
[M+HCOO]- 468.03140 205.3
[M+CH3COO]- 482.04705 203.6
[M+Na-2H]- 444.00787 195.2
[M]+ 423.03265 198.1
[M]- 423.03375 198.1
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.