CID 391478

Nsc690683

Structural Information

Molecular Formula
C8H9N3OS2
SMILES
C1CSC(SC1)C2=NC(=C(O2)N)C#N
InChI
InChI=1S/C8H9N3OS2/c9-4-5-6(10)12-7(11-5)8-13-2-1-3-14-8/h8H,1-3,10H2
InChIKey
LNBXRKMFFMQZKG-UHFFFAOYSA-N
Compound name
5-amino-2-(1,3-dithian-2-yl)-1,3-oxazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

227.0187 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.02598 150.2
[M+Na]+ 250.00792 160.8
[M-H]- 226.01142 155.4
[M+NH4]+ 245.05252 166.3
[M+K]+ 265.98186 157.6
[M+H-H2O]+ 210.01596 137.8
[M+HCOO]- 272.01690 158.4
[M+CH3COO]- 286.03255 160.9
[M+Na-2H]- 247.99337 150.0
[M]+ 227.01815 144.1
[M]- 227.01925 144.1
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.