CID 3004757

Nsc659695

Structural Information

Molecular Formula
C13H8N4OS2
SMILES
C1C(=O)NC(=S)N1/C=C(\C#N)/C2=NC3=CC=CC=C3S2
InChI
InChI=1S/C13H8N4OS2/c14-5-8(6-17-7-11(18)16-13(17)19)12-15-9-3-1-2-4-10(9)20-12/h1-4,6H,7H2,(H,16,18,19)/b8-6+
InChIKey
HXLOZSVDTXKSOU-SOFGYWHQSA-N
Compound name
(E)-2-(1,3-benzothiazol-2-yl)-3-(4-oxo-2-sulfanylideneimidazolidin-1-yl)prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.01395 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.02123 176.2
[M+Na]+ 323.00317 189.6
[M-H]- 299.00667 178.9
[M+NH4]+ 318.04777 190.9
[M+K]+ 338.97711 182.1
[M+H-H2O]+ 283.01121 163.5
[M+HCOO]- 345.01215 182.3
[M+CH3COO]- 359.02780 185.3
[M+Na-2H]- 320.98862 172.6
[M]+ 300.01340 172.4
[M]- 300.01450 172.4
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.