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]+ 221.049166 145.8
[M+Na]+ 243.031108 158.6
[M-H]- 219.034614 146.4
[M+NH4]+ 238.075713 163.0
[M+K]+ 259.005048 154.3
[M+H-H2O]+ 203.039150 138.5
[M+HCOO]- 265.040091 161.8
[M+CH3COO]- 279.055741 158.8
[M+Na-2H]- 241.016556 149.3
[M]+ 220.04134142 151.2
[M]- 220.04243858 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.