CID 394909

Nsc699002

Structural Information

Molecular Formula
C12H17NO2S3
SMILES
CCN(CC)C(=S)SS(=O)(=O)C1=CC=C(C=C1)C
InChI
InChI=1S/C12H17NO2S3/c1-4-13(5-2)12(16)17-18(14,15)11-8-6-10(3)7-9-11/h6-9H,4-5H2,1-3H3
InChIKey
OBOBTFMASQIACX-UHFFFAOYSA-N
Compound name
(4-methylphenyl)sulfonyl N,N-diethylcarbamodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.04214 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.04942 166.6
[M+Na]+ 326.03136 172.8
[M-H]- 302.03486 169.9
[M+NH4]+ 321.07596 182.0
[M+K]+ 342.00530 166.5
[M+H-H2O]+ 286.03940 159.5
[M+HCOO]- 348.04034 172.3
[M+CH3COO]- 362.05599 204.5
[M+Na-2H]- 324.01681 166.1
[M]+ 303.04159 169.5
[M]- 303.04269 169.5
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.