CID 16729551

Chembl247167

Structural Information

Molecular Formula
C9H10N4S
SMILES
C=CCCSC1=NC=NC2=C1C=NN2
InChI
InChI=1S/C9H10N4S/c1-2-3-4-14-9-7-5-12-13-8(7)10-6-11-9/h2,5-6H,1,3-4H2,(H,10,11,12,13)
InChIKey
JEZOXVBOIDIVPU-UHFFFAOYSA-N
Compound name
4-but-3-enylsulfanyl-1H-pyrazolo[3,4-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

206.06262 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.06990 142.2
[M+Na]+ 229.05184 154.0
[M-H]- 205.05534 140.9
[M+NH4]+ 224.09644 159.2
[M+K]+ 245.02578 148.5
[M+H-H2O]+ 189.05988 134.8
[M+HCOO]- 251.06082 157.5
[M+CH3COO]- 265.07647 154.5
[M+Na-2H]- 227.03729 147.1
[M]+ 206.06207 145.5
[M]- 206.06317 145.5
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.