CID 452337

126830-79-3

Structural Information

Molecular Formula
C14H19N3OS3
SMILES
C1CCC2=C(C1)N=C(S2)NC(=O)CSC(=S)N3CCCC3
InChI
InChI=1S/C14H19N3OS3/c18-12(9-20-14(19)17-7-3-4-8-17)16-13-15-10-5-1-2-6-11(10)21-13/h1-9H2,(H,15,16,18)
InChIKey
FSOLBFZOTAKPOA-UHFFFAOYSA-N
Compound name
[2-oxo-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethyl] pyrrolidine-1-carbodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.06903 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.07631 175.0
[M+Na]+ 364.05825 181.0
[M-H]- 340.06175 178.2
[M+NH4]+ 359.10285 191.0
[M+K]+ 380.03219 175.7
[M+H-H2O]+ 324.06629 170.2
[M+HCOO]- 386.06723 176.9
[M+CH3COO]- 400.08288 183.3
[M+Na-2H]- 362.04370 171.1
[M]+ 341.06848 173.0
[M]- 341.06958 173.0
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.