CID 111217

6424-67-5

Structural Information

Molecular Formula
C20H9Cl2NO2S
SMILES
C1=CC=C2C(=C1)C=CC3=C2C(=C(S3)C4=NC5=C(C4=O)C=C(C=C5Cl)Cl)O
InChI
InChI=1S/C20H9Cl2NO2S/c21-10-7-12-16(13(22)8-10)23-17(18(12)24)20-19(25)15-11-4-2-1-3-9(11)5-6-14(15)26-20/h1-8,25H
InChIKey
XQPQVSSTMSENSB-UHFFFAOYSA-N
Compound name
5,7-dichloro-2-(1-hydroxybenzo[e][1]benzothiol-2-yl)indol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.9731 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.980376 191.1
[M+Na]+ 419.962318 207.3
[M-H]- 395.965824 200.0
[M+NH4]+ 415.006923 210.1
[M+K]+ 435.936258 198.6
[M+H-H2O]+ 379.970360 186.9
[M+HCOO]- 441.971301 199.1
[M+CH3COO]- 455.986951 203.4
[M+Na-2H]- 417.947766 191.0
[M]+ 396.97255142 201.8
[M]- 396.97364858 201.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.