CID 16072469

Nsc735182

Structural Information

Molecular Formula
C13H14N2O4S3
SMILES
C1COCCN1C(=S)SCN2C(=O)C3=CC=CC=C3S2(=O)=O
InChI
InChI=1S/C13H14N2O4S3/c16-12-10-3-1-2-4-11(10)22(17,18)15(12)9-21-13(20)14-5-7-19-8-6-14/h1-4H,5-9H2
InChIKey
WKHYFMGCULHTDL-UHFFFAOYSA-N
Compound name
(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl morpholine-4-carbodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

358.01157 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.01885 174.2
[M+Na]+ 381.00079 183.0
[M-H]- 357.00429 178.1
[M+NH4]+ 376.04539 188.4
[M+K]+ 396.97473 178.0
[M+H-H2O]+ 341.00883 169.9
[M+HCOO]- 403.00977 175.7
[M+CH3COO]- 417.02542 183.4
[M+Na-2H]- 378.98624 175.0
[M]+ 358.01102 175.6
[M]- 358.01212 175.6
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.