CID 11618392

905450-36-4

Structural Information

Molecular Formula
C22H14ClNO3S
SMILES
C1=CC=C(C=C1)S(=O)C2=C(C(=O)C3=CC=CC=C3C2=O)NC4=CC=C(C=C4)Cl
InChI
InChI=1S/C22H14ClNO3S/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
XAOAXALJDCJUKO-UHFFFAOYSA-N
Compound name
2-(benzenesulfinyl)-3-(4-chloroanilino)naphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

407.0383 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.04558 191.5
[M+Na]+ 430.02752 200.8
[M-H]- 406.03102 202.3
[M+NH4]+ 425.07212 204.0
[M+K]+ 446.00146 193.1
[M+H-H2O]+ 390.03556 183.1
[M+HCOO]- 452.03650 204.3
[M+CH3COO]- 466.05215 201.8
[M+Na-2H]- 428.01297 193.5
[M]+ 407.03775 195.7
[M]- 407.03885 195.7
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.