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 198.8
[M+Na]+ 478.02685 208.3
[M-H]- 454.03035 204.3
[M+NH4]+ 473.07145 211.3
[M+K]+ 494.00079 203.1
[M+H-H2O]+ 438.03489 194.1
[M+HCOO]- 500.03583 202.6
[M+CH3COO]- 514.05148 226.4
[M+Na-2H]- 476.01230 200.3
[M]+ 455.03708 208.0
[M]- 455.03818 208.0
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.