CID 394910

Nsc699003

Structural Information

Molecular Formula
C13H18N2O3S3
SMILES
CCN(CC)C(=S)SS(=O)(=O)C1=CC=C(C=C1)NC(=O)C
InChI
InChI=1S/C13H18N2O3S3/c1-4-15(5-2)13(19)20-21(17,18)12-8-6-11(7-9-12)14-10(3)16/h6-9H,4-5H2,1-3H3,(H,14,16)
InChIKey
ISFCOLWZYBBINM-UHFFFAOYSA-N
Compound name
(4-acetamidophenyl)sulfonyl N,N-diethylcarbamodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

346.04794 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.05522 177.8
[M+Na]+ 369.03716 182.1
[M-H]- 345.04066 180.2
[M+NH4]+ 364.08176 190.6
[M+K]+ 385.01110 175.6
[M+H-H2O]+ 329.04520 169.8
[M+HCOO]- 391.04614 183.1
[M+CH3COO]- 405.06179 213.4
[M+Na-2H]- 367.02261 177.3
[M]+ 346.04739 180.1
[M]- 346.04849 180.1
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.