CID 5468923

Nsc679236

Structural Information

Molecular Formula
C8H5BrN2OS2
SMILES
C1=C(SC(=C1)Br)/C=C\2/C(=O)NC(=S)N2
InChI
InChI=1S/C8H5BrN2OS2/c9-6-2-1-4(14-6)3-5-7(12)11-8(13)10-5/h1-3H,(H2,10,11,12,13)/b5-3-
InChIKey
QYPWTJFZSHMSHJ-HYXAFXHYSA-N
Compound name
(5Z)-5-[(5-bromothiophen-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

287.90268 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.90996 141.9
[M+Na]+ 310.89190 157.0
[M-H]- 286.89540 147.6
[M+NH4]+ 305.93650 162.8
[M+K]+ 326.86584 142.5
[M+H-H2O]+ 270.89994 144.0
[M+HCOO]- 332.90088 151.1
[M+CH3COO]- 346.91653 156.4
[M+Na-2H]- 308.87735 141.0
[M]+ 287.90213 158.3
[M]- 287.90323 158.3
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.