CID 3077011

133280-15-6

Structural Information

Molecular Formula
C9H8N4OS
SMILES
CC(=O)SC1=CN=C2C(=N1)C=NN2C=C
InChI
InChI=1S/C9H8N4OS/c1-3-13-9-7(4-11-13)12-8(5-10-9)15-6(2)14/h3-5H,1H2,2H3
InChIKey
PURDLONUZVWWIE-UHFFFAOYSA-N
Compound name
S-(1-ethenylpyrazolo[3,4-b]pyrazin-5-yl) ethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.04189 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.04917 145.8
[M+Na]+ 243.03111 158.6
[M-H]- 219.03461 146.4
[M+NH4]+ 238.07571 163.0
[M+K]+ 259.00505 154.3
[M+H-H2O]+ 203.03915 138.5
[M+HCOO]- 265.04009 161.8
[M+CH3COO]- 279.05574 158.8
[M+Na-2H]- 241.01656 149.3
[M]+ 220.04134 151.2
[M]- 220.04244 151.2
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.