CID 455118

Chembl85459

Structural Information

Molecular Formula
C21H15NOS
SMILES
C1C2=CC=CC=C2SC3(N1C(=O)C4=CC=CC=C43)C5=CC=CC=C5
InChI
InChI=1S/C21H15NOS/c23-20-17-11-5-6-12-18(17)21(16-9-2-1-3-10-16)22(20)14-15-8-4-7-13-19(15)24-21/h1-13H,14H2
InChIKey
RZLVGHFGMFBRFW-UHFFFAOYSA-N
Compound name
4b-phenyl-10H-isoindolo[1,2-b][1,3]benzothiazin-12-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

329.08743 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.09471 175.6
[M+Na]+ 352.07665 185.9
[M-H]- 328.08015 183.7
[M+NH4]+ 347.12125 195.4
[M+K]+ 368.05059 178.6
[M+H-H2O]+ 312.08469 167.2
[M+HCOO]- 374.08563 189.3
[M+CH3COO]- 388.10128 186.9
[M+Na-2H]- 350.06210 180.4
[M]+ 329.08688 176.6
[M]- 329.08798 176.6
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.