CID 54697517

70415-50-8

Structural Information

Molecular Formula
C9H8ClNO5S2
SMILES
CN1C(=C(C2=C(S1(=O)=O)C=C(S2)Cl)O)C(=O)OC
InChI
InChI=1S/C9H8ClNO5S2/c1-11-6(9(13)16-2)7(12)8-4(18(11,14)15)3-5(10)17-8/h3,12H,1-2H3
InChIKey
HITUAYIBHWKKFU-UHFFFAOYSA-N
Compound name
methyl 6-chloro-4-hydroxy-2-methyl-1,1-dioxothieno[2,3-e]thiazine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

308.95325 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.96053 155.5
[M+Na]+ 331.94247 167.9
[M-H]- 307.94597 158.7
[M+NH4]+ 326.98707 175.4
[M+K]+ 347.91641 163.2
[M+H-H2O]+ 291.95051 153.6
[M+HCOO]- 353.95145 161.7
[M+CH3COO]- 367.96710 195.2
[M+Na-2H]- 329.92792 156.7
[M]+ 308.95270 164.3
[M]- 308.95380 164.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe