CID 3077014

S-(1-ethenyl-1h-pyrazolo(3,4-b)pyrazin-5-yl) octadecanethioate

Structural Information

Molecular Formula
C25H40N4OS
SMILES
CCCCCCCCCCCCCCCCCC(=O)SC1=CN=C2C(=N1)C=NN2C=C
InChI
InChI=1S/C25H40N4OS/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(30)31-23-21-26-25-22(28-23)20-27-29(25)4-2/h4,20-21H,2-3,5-19H2,1H3
InChIKey
BDNNQPDIDHYYED-UHFFFAOYSA-N
Compound name
S-(1-ethenylpyrazolo[3,4-b]pyrazin-5-yl) octadecanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.2923 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.29958 213.7
[M+Na]+ 467.28152 219.1
[M-H]- 443.28502 211.3
[M+NH4]+ 462.32612 221.6
[M+K]+ 483.25546 211.2
[M+H-H2O]+ 427.28956 203.2
[M+HCOO]- 489.29050 224.4
[M+CH3COO]- 503.30615 232.7
[M+Na-2H]- 465.26697 209.7
[M]+ 444.29175 224.5
[M]- 444.29285 224.5
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.