CID 3078937

123253-01-0

Structural Information

Molecular Formula
C19H18ClN3O7S2
SMILES
CC(C)(C(=O)OC)C(=O)OC1=C(N(S(=O)(=O)C2=C1SC(=C2)Cl)C)C(=O)NC3=CC=CC=N3
InChI
InChI=1S/C19H18ClN3O7S2/c1-19(2,17(25)29-4)18(26)30-14-13(16(24)22-12-7-5-6-8-21-12)23(3)32(27,28)10-9-11(20)31-15(10)14/h5-9H,1-4H3,(H,21,22,24)
InChIKey
DSRNSJLBASDURF-UHFFFAOYSA-N
Compound name
1-O-[6-chloro-2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)thieno[2,3-e]thiazin-4-yl] 3-O-methyl 2,2-dimethylpropanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

499.02747 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.03475 208.2
[M+Na]+ 522.01669 216.6
[M+NH4]+ 517.06129 212.7
[M+K]+ 537.99063 210.5
[M-H]- 498.02019 207.2
[M+Na-2H]- 520.00214 211.9
[M]+ 499.02692 210.0
[M]- 499.02802 210.0
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.