CID 16072474

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

Structural Information

Molecular Formula
C12H13NO4S3
SMILES
CCCOC(=S)SCN1C(=O)C2=CC=CC=C2S1(=O)=O
InChI
InChI=1S/C12H13NO4S3/c1-2-7-17-12(18)19-8-13-11(14)9-5-3-4-6-10(9)20(13,15)16/h3-6H,2,7-8H2,1H3
InChIKey
VCCNVYZDPPCVDJ-UHFFFAOYSA-N
Compound name
O-propyl (1,1,3-trioxo-1,2-benzothiazol-2-yl)methylsulfanylmethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

331.00067 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.00795 168.5
[M+Na]+ 353.98989 178.3
[M-H]- 329.99339 170.6
[M+NH4]+ 349.03449 186.4
[M+K]+ 369.96383 172.1
[M+H-H2O]+ 313.99793 164.5
[M+HCOO]- 375.99887 173.8
[M+CH3COO]- 390.01452 201.7
[M+Na-2H]- 351.97534 169.2
[M]+ 331.00012 174.7
[M]- 331.00122 174.7
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.