CID 3077013

133280-17-8

Structural Information

Molecular Formula
C19H28N4OS
SMILES
CCCCCCCCCCCC(=O)SC1=CN=C2C(=N1)C=NN2C=C
InChI
InChI=1S/C19H28N4OS/c1-3-5-6-7-8-9-10-11-12-13-18(24)25-17-15-20-19-16(22-17)14-21-23(19)4-2/h4,14-15H,2-3,5-13H2,1H3
InChIKey
DXGHDLQDIZUYAC-UHFFFAOYSA-N
Compound name
S-(1-ethenylpyrazolo[3,4-b]pyrazin-5-yl) dodecanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.1984 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.20568 188.9
[M+Na]+ 383.18762 197.1
[M-H]- 359.19112 187.6
[M+NH4]+ 378.23222 200.3
[M+K]+ 399.16156 190.4
[M+H-H2O]+ 343.19566 179.5
[M+HCOO]- 405.19660 201.6
[M+CH3COO]- 419.21225 215.4
[M+Na-2H]- 381.17307 187.6
[M]+ 360.19785 197.6
[M]- 360.19895 197.6
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.