CID 4987900

731802-17-8

Structural Information

Molecular Formula
C7H5NO5S2
SMILES
CC1=C(SC2=C1C(=O)NS2(=O)=O)C(=O)O
InChI
InChI=1S/C7H5NO5S2/c1-2-3-5(9)8-15(12,13)7(3)14-4(2)6(10)11/h1H3,(H,8,9)(H,10,11)
InChIKey
WKVNXWCPKKAPFQ-UHFFFAOYSA-N
Compound name
4-methyl-1,1,3-trioxothieno[3,2-d][1,2]thiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

246.9609 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.96818 146.8
[M+Na]+ 269.95012 158.9
[M-H]- 245.95362 148.6
[M+NH4]+ 264.99472 169.0
[M+K]+ 285.92406 154.8
[M+H-H2O]+ 229.95816 145.2
[M+HCOO]- 291.95910 157.5
[M+CH3COO]- 305.97475 182.3
[M+Na-2H]- 267.93557 146.9
[M]+ 246.96035 151.5
[M]- 246.96145 151.5
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

No patent data available for this compound.