CID 25198790

Chembl456482

Structural Information

Molecular Formula
C16H14ClNO4S2
SMILES
CC1=CC2=C(C=C1Cl)SC(NS2(=O)=O)C(=O)C3=CC=C(C=C3)OC
InChI
InChI=1S/C16H14ClNO4S2/c1-9-7-14-13(8-12(9)17)23-16(18-24(14,20)21)15(19)10-3-5-11(22-2)6-4-10/h3-8,16,18H,1-2H3
InChIKey
SLSAJEKSLURAGJ-UHFFFAOYSA-N
Compound name
(6-chloro-7-methyl-1,1-dioxo-2,3-dihydro-1lambda6,4,2-benzodithiazin-3-yl)-(4-methoxyphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

383.00528 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.01256 175.9
[M+Na]+ 405.99450 185.8
[M-H]- 381.99800 180.7
[M+NH4]+ 401.03910 190.3
[M+K]+ 421.96844 178.9
[M+H-H2O]+ 366.00254 170.7
[M+HCOO]- 428.00348 179.1
[M+CH3COO]- 442.01913 185.8
[M+Na-2H]- 403.97995 177.8
[M]+ 383.00473 181.2
[M]- 383.00583 181.2
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.