CID 3078944

123277-32-7

Structural Information

Molecular Formula
C18H18ClN3O5S2
SMILES
CC(C)(C)C(=O)OC1=C(N(S(=O)(=O)C2=C1SC(=C2)Cl)C)C(=O)NC3=CC=CC=N3
InChI
InChI=1S/C18H18ClN3O5S2/c1-18(2,3)17(24)27-14-13(16(23)21-12-7-5-6-8-20-12)22(4)29(25,26)10-9-11(19)28-15(10)14/h5-9H,1-4H3,(H,20,21,23)
InChIKey
TZCNYQCCEUDLQL-UHFFFAOYSA-N
Compound name
[6-chloro-2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)thieno[2,3-e]thiazin-4-yl] 2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

455.03763 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.04491 201.3
[M+Na]+ 478.02685 211.4
[M+NH4]+ 473.07145 207.5
[M+K]+ 494.00079 203.4
[M-H]- 454.03035 201.7
[M+Na-2H]- 476.01230 206.0
[M]+ 455.03708 204.0
[M]- 455.03818 204.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.