CID 3078947

123277-35-0

Structural Information

Molecular Formula
C21H17N3O6S2
SMILES
CN1C(=C(C2=C(S1(=O)=O)C=CS2)OC(=O)C3=CC=C(C=C3)OC)C(=O)NC4=CC=CC=N4
InChI
InChI=1S/C21H17N3O6S2/c1-24-17(20(25)23-16-5-3-4-11-22-16)18(19-15(10-12-31-19)32(24,27)28)30-21(26)13-6-8-14(29-2)9-7-13/h3-12H,1-2H3,(H,22,23,25)
InChIKey
XHWXIBRWSGTWSD-UHFFFAOYSA-N
Compound name
[2-methyl-1,1-dioxo-3-(pyridin-2-ylcarbamoyl)thieno[2,3-e]thiazin-4-yl] 4-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

471.05588 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.06316 204.5
[M+Na]+ 494.04510 213.1
[M-H]- 470.04860 212.6
[M+NH4]+ 489.08970 214.5
[M+K]+ 510.01904 208.2
[M+H-H2O]+ 454.05314 196.8
[M+HCOO]- 516.05408 214.9
[M+CH3COO]- 530.06973 230.4
[M+Na-2H]- 492.03055 206.2
[M]+ 471.05533 212.1
[M]- 471.05643 212.1
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.