CID 19387

Vat black 1

Structural Information

Molecular Formula
C20H9BrClNO2S
SMILES
C1=CC2=C(C(=C1)Cl)C3=C(C=C2)C(=C(S3)C4=NC5=C(C4=O)C=C(C=C5)Br)O
InChI
InChI=1S/C20H9BrClNO2S/c21-10-5-7-14-12(8-10)17(24)16(23-14)20-18(25)11-6-4-9-2-1-3-13(22)15(9)19(11)26-20/h1-8,25H
InChIKey
WRSWXNQFTKCPHT-UHFFFAOYSA-N
Compound name
5-bromo-2-(9-chloro-3-hydroxybenzo[g][1]benzothiol-2-yl)indol-3-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

168
Patents

440.92258 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.92986 186.9
[M+Na]+ 463.91180 195.2
[M+NH4]+ 458.95640 193.6
[M+K]+ 479.88574 192.9
[M-H]- 439.91530 190.6
[M+Na-2H]- 461.89725 190.3
[M]+ 440.92203 189.0
[M]- 440.92313 189.0
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

patents stripe