CID 16072465

Nsc735184

Structural Information

Molecular Formula
C11H11NO4S3
SMILES
CCOC(=S)SCN1C(=O)C2=CC=CC=C2S1(=O)=O
InChI
InChI=1S/C11H11NO4S3/c1-2-16-11(17)18-7-12-10(13)8-5-3-4-6-9(8)19(12,14)15/h3-6H,2,7H2,1H3
InChIKey
LCVTVGXXRGWOGW-UHFFFAOYSA-N
Compound name
O-ethyl (1,1,3-trioxo-1,2-benzothiazol-2-yl)methylsulfanylmethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

316.98502 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.99230 164.6
[M+Na]+ 339.97424 174.8
[M-H]- 315.97774 166.9
[M+NH4]+ 335.01884 183.1
[M+K]+ 355.94818 168.9
[M+H-H2O]+ 299.98228 160.8
[M+HCOO]- 361.98322 170.2
[M+CH3COO]- 375.99887 198.9
[M+Na-2H]- 337.95969 165.7
[M]+ 316.98447 170.5
[M]- 316.98557 170.5
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.