CID 16072470

Nsc735183

Structural Information

Molecular Formula
C13H14N2O3S3
SMILES
C1CCN(C1)C(=S)SCN2C(=O)C3=CC=CC=C3S2(=O)=O
InChI
InChI=1S/C13H14N2O3S3/c16-12-10-5-1-2-6-11(10)21(17,18)15(12)9-20-13(19)14-7-3-4-8-14/h1-2,5-6H,3-4,7-9H2
InChIKey
XWFZBYDAANKNFN-UHFFFAOYSA-N
Compound name
(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl pyrrolidine-1-carbodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

342.01666 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.02394 175.1
[M+Na]+ 365.00588 185.5
[M-H]- 341.00938 179.4
[M+NH4]+ 360.05048 193.4
[M+K]+ 380.97982 179.7
[M+H-H2O]+ 325.01392 171.8
[M+HCOO]- 387.01486 179.2
[M+CH3COO]- 401.03051 185.3
[M+Na-2H]- 362.99133 173.0
[M]+ 342.01611 177.7
[M]- 342.01721 177.7
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.