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]+ 277.11178 163.2
[M+Na]+ 299.09372 174.2
[M-H]- 275.09722 163.2
[M+NH4]+ 294.13832 178.1
[M+K]+ 315.06766 169.0
[M+H-H2O]+ 259.10176 155.1
[M+HCOO]- 321.10270 178.0
[M+CH3COO]- 335.11835 197.9
[M+Na-2H]- 297.07917 164.8
[M]+ 276.10395 170.0
[M]- 276.10505 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.