CID 16072471

O-butyl (1,1,3-trioxo-1,2-benzothiazol-2-yl)methylsulfanylmethanethioate

Structural Information

Molecular Formula
C13H15NO4S3
SMILES
CCCCOC(=S)SCN1C(=O)C2=CC=CC=C2S1(=O)=O
InChI
InChI=1S/C13H15NO4S3/c1-2-3-8-18-13(19)20-9-14-12(15)10-6-4-5-7-11(10)21(14,16)17/h4-7H,2-3,8-9H2,1H3
InChIKey
DERKSOAQYUPBFO-UHFFFAOYSA-N
Compound name
O-butyl (1,1,3-trioxo-1,2-benzothiazol-2-yl)methylsulfanylmethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

345.01633 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.02361 172.4
[M+Na]+ 368.00555 181.7
[M-H]- 344.00905 174.2
[M+NH4]+ 363.05015 189.8
[M+K]+ 383.97949 175.3
[M+H-H2O]+ 328.01359 168.2
[M+HCOO]- 390.01453 177.3
[M+CH3COO]- 404.03018 204.5
[M+Na-2H]- 365.99100 172.7
[M]+ 345.01578 178.9
[M]- 345.01688 178.9
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.