CID 17756939

Ncgc00160407-01

Structural Information

Molecular Formula
C13H10ClN3O4S2
SMILES
CN1C(C(=O)C2=C(S1(=O)=O)C=C(S2)Cl)C(=O)NC3=CC=CC=N3
InChI
InChI=1S/C13H10ClN3O4S2/c1-17-10(13(19)16-9-4-2-3-5-15-9)11(18)12-7(23(17,20)21)6-8(14)22-12/h2-6,10H,1H3,(H,15,16,19)
InChIKey
QOFQTBTZCJVITI-UHFFFAOYSA-N
Compound name
6-chloro-2-methyl-1,1,4-trioxo-N-pyridin-2-yl-3H-thieno[2,3-e]thiazine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

230
References

3030
Patents

370.98013 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.98741 175.0
[M+Na]+ 393.96935 186.5
[M-H]- 369.97285 180.7
[M+NH4]+ 389.01395 191.0
[M+K]+ 409.94329 180.3
[M+H-H2O]+ 353.97739 170.4
[M+HCOO]- 415.97833 181.3
[M+CH3COO]- 429.99398 185.9
[M+Na-2H]- 391.95480 176.5
[M]+ 370.97958 181.0
[M]- 370.98068 181.0
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.