CID 405933

Chembl459074

Structural Information

Molecular Formula
C16H12ClNO4S2
SMILES
CC1=CC2=C(C=C1Cl)SC(=NS2(=O)=O)C(=O)C3=CC=C(C=C3)OC
InChI
InChI=1S/C16H12ClNO4S2/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/h3-8H,1-2H3
InChIKey
QXRMJKXJDJZAIA-UHFFFAOYSA-N
Compound name
(6-chloro-7-methyl-1,1-dioxo-1lambda6,4,2-benzodithiazin-3-yl)-(4-methoxyphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

380.98962 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.99690 175.6
[M+Na]+ 403.97884 187.0
[M-H]- 379.98234 182.3
[M+NH4]+ 399.02344 190.9
[M+K]+ 419.95278 180.7
[M+H-H2O]+ 363.98688 169.9
[M+HCOO]- 425.98782 181.7
[M+CH3COO]- 440.00347 186.7
[M+Na-2H]- 401.96429 178.6
[M]+ 380.98907 183.9
[M]- 380.99017 183.9
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.