CID 3004708

Nsc659544

Structural Information

Molecular Formula
C13H11N3O3S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)/C(=C/N2CC(=O)NC2=S)/C#N
InChI
InChI=1S/C13H11N3O3S2/c1-9-2-4-10(5-3-9)21(18,19)11(6-14)7-16-8-12(17)15-13(16)20/h2-5,7H,8H2,1H3,(H,15,17,20)/b11-7+
InChIKey
GPLOHVHPULDLOP-YRNVUSSQSA-N
Compound name
(E)-2-(4-methylphenyl)sulfonyl-3-(4-oxo-2-sulfanylideneimidazolidin-1-yl)prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

321.02417 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.03145 184.8
[M+Na]+ 344.01339 195.2
[M-H]- 320.01689 187.4
[M+NH4]+ 339.05799 196.8
[M+K]+ 359.98733 189.0
[M+H-H2O]+ 304.02143 171.9
[M+HCOO]- 366.02237 189.0
[M+CH3COO]- 380.03802 208.5
[M+Na-2H]- 341.99884 181.2
[M]+ 321.02362 179.5
[M]- 321.02472 179.5
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.