CID 3078940

123253-04-3

Structural Information

Molecular Formula
C18H19N3O5S2
SMILES
CC(C)(C)C(=O)OC1=C(N(S(=O)(=O)C2=C1SC=C2)C)C(=O)NC3=CC=CC=N3
InChI
InChI=1S/C18H19N3O5S2/c1-18(2,3)17(23)26-14-13(16(22)20-12-7-5-6-9-19-12)21(4)28(24,25)11-8-10-27-15(11)14/h5-10H,1-4H3,(H,19,20,22)
InChIKey
TWGBQNRSOGHBMD-UHFFFAOYSA-N
Compound name
[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

920
Patents

421.0766 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.08388 194.7
[M+Na]+ 444.06582 203.1
[M-H]- 420.06932 199.6
[M+NH4]+ 439.11042 207.4
[M+K]+ 460.03976 198.9
[M+H-H2O]+ 404.07386 188.9
[M+HCOO]- 466.07480 203.0
[M+CH3COO]- 480.09045 221.7
[M+Na-2H]- 442.05127 196.9
[M]+ 421.07605 201.6
[M]- 421.07715 201.6
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

patents stripe