CID 16074421

Chembl385793

Structural Information

Molecular Formula
C18H17ClN2O2S3
SMILES
CC1=CC2=C(C=C1Cl)SC3=NC(CN3S2(=O)=O)CSCC4=CC=CC=C4
InChI
InChI=1S/C18H17ClN2O2S3/c1-12-7-17-16(8-15(12)19)25-18-20-14(9-21(18)26(17,22)23)11-24-10-13-5-3-2-4-6-13/h2-8,14H,9-11H2,1H3
InChIKey
UTXSDAODTQGINP-UHFFFAOYSA-N
Compound name
2-(benzylsulfanylmethyl)-8-chloro-7-methyl-2,3-dihydroimidazo[1,2-b][1,4,2]benzodithiazine 5,5-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

424.01407 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.02135 188.0
[M+Na]+ 447.00329 200.0
[M-H]- 423.00679 192.9
[M+NH4]+ 442.04789 203.4
[M+K]+ 462.97723 191.3
[M+H-H2O]+ 407.01133 183.6
[M+HCOO]- 469.01227 187.1
[M+CH3COO]- 483.02792 197.3
[M+Na-2H]- 444.98874 189.8
[M]+ 424.01352 194.2
[M]- 424.01462 194.2
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.