CID 135408963

159897-64-0

Structural Information

Molecular Formula
C8H7N3OS2
SMILES
C=CCN1C2=C(C(=O)NC=N2)SC1=S
InChI
InChI=1S/C8H7N3OS2/c1-2-3-11-6-5(14-8(11)13)7(12)10-4-9-6/h2,4H,1,3H2,(H,9,10,12)
InChIKey
XMSJNOBHTISRAW-UHFFFAOYSA-N
Compound name
3-prop-2-enyl-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

0
Patents

225.00305 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.01033 142.4
[M+Na]+ 247.99227 156.8
[M-H]- 223.99577 143.2
[M+NH4]+ 243.03687 160.6
[M+K]+ 263.96621 149.6
[M+H-H2O]+ 208.00031 137.2
[M+HCOO]- 270.00125 154.2
[M+CH3COO]- 284.01690 155.5
[M+Na-2H]- 245.97772 144.2
[M]+ 225.00250 146.5
[M]- 225.00360 146.5
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.