CID 3077012

133280-16-7

Structural Information

Molecular Formula
C13H16N4OS
SMILES
CCCCCC(=O)SC1=CN=C2C(=N1)C=NN2C=C
InChI
InChI=1S/C13H16N4OS/c1-3-5-6-7-12(18)19-11-9-14-13-10(16-11)8-15-17(13)4-2/h4,8-9H,2-3,5-7H2,1H3
InChIKey
FMADEWPHXBRVLC-UHFFFAOYSA-N
Compound name
S-(1-ethenylpyrazolo[3,4-b]pyrazin-5-yl) hexanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.1045 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.111776 163.2
[M+Na]+ 299.093718 174.2
[M-H]- 275.097224 163.2
[M+NH4]+ 294.138323 178.1
[M+K]+ 315.067658 169.0
[M+H-H2O]+ 259.101760 155.1
[M+HCOO]- 321.102701 178.0
[M+CH3COO]- 335.118351 197.9
[M+Na-2H]- 297.079166 164.8
[M]+ 276.10395142 170.0
[M]- 276.10504858 170.0
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.