CID 25198789

Chembl444733

Structural Information

Molecular Formula
C15H12ClNO3S2
SMILES
CC1=CC2=C(C=C1Cl)SC(NS2(=O)=O)C(=O)C3=CC=CC=C3
InChI
InChI=1S/C15H12ClNO3S2/c1-9-7-13-12(8-11(9)16)21-15(17-22(13,19)20)14(18)10-5-3-2-4-6-10/h2-8,15,17H,1H3
InChIKey
SKNLYQOSTABMNF-UHFFFAOYSA-N
Compound name
(6-chloro-7-methyl-1,1-dioxo-2,3-dihydro-1lambda6,4,2-benzodithiazin-3-yl)-phenylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

352.99472 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.00200 169.3
[M+Na]+ 375.98394 179.3
[M-H]- 351.98744 174.1
[M+NH4]+ 371.02854 184.8
[M+K]+ 391.95788 171.8
[M+H-H2O]+ 335.99198 164.2
[M+HCOO]- 397.99292 172.7
[M+CH3COO]- 412.00857 179.6
[M+Na-2H]- 373.96939 171.8
[M]+ 352.99417 172.4
[M]- 352.99527 172.4
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.