CID 394915

Nsc699008

Structural Information

Molecular Formula
C12H15NO4S3
SMILES
CCN(CC)C(=S)SS(=O)(=O)C1=CC=CC=C1C(=O)O
InChI
InChI=1S/C12H15NO4S3/c1-3-13(4-2)12(18)19-20(16,17)10-8-6-5-7-9(10)11(14)15/h5-8H,3-4H2,1-2H3,(H,14,15)
InChIKey
VTOARZRCEHQXJY-UHFFFAOYSA-N
Compound name
2-(diethylcarbamothioylsulfanylsulfonyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

333.01633 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.02361 173.0
[M+Na]+ 356.00555 177.7
[M-H]- 332.00905 174.4
[M+NH4]+ 351.05015 185.8
[M+K]+ 371.97949 171.5
[M+H-H2O]+ 316.01359 165.8
[M+HCOO]- 378.01453 176.7
[M+CH3COO]- 392.03018 206.1
[M+Na-2H]- 353.99100 172.2
[M]+ 333.01578 175.5
[M]- 333.01688 175.5
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.