CID 16072143

Nsc735179

Structural Information

Molecular Formula
C13H16N2O3S3
SMILES
CCN(CC)C(=S)SCN1C(=O)C2=CC=CC=C2S1(=O)=O
InChI
InChI=1S/C13H16N2O3S3/c1-3-14(4-2)13(19)20-9-15-12(16)10-7-5-6-8-11(10)21(15,17)18/h5-8H,3-4,9H2,1-2H3
InChIKey
RPOHTLLNFAMCOX-UHFFFAOYSA-N
Compound name
(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl N,N-diethylcarbamodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

344.03232 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.03960 172.4
[M+Na]+ 367.02154 181.1
[M-H]- 343.02504 175.4
[M+NH4]+ 362.06614 190.1
[M+K]+ 382.99548 175.3
[M+H-H2O]+ 327.02958 167.7
[M+HCOO]- 389.03052 178.1
[M+CH3COO]- 403.04617 210.4
[M+Na-2H]- 365.00699 172.9
[M]+ 344.03177 178.0
[M]- 344.03287 178.0
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.