CID 16729549

Chembl247165

Structural Information

Molecular Formula
C12H14N4S
SMILES
C=CCN1C2=C(C=N1)C(=NC=N2)SCC3CC3
InChI
InChI=1S/C12H14N4S/c1-2-5-16-11-10(6-15-16)12(14-8-13-11)17-7-9-3-4-9/h2,6,8-9H,1,3-5,7H2
InChIKey
GCYGPRCDGPUAKY-UHFFFAOYSA-N
Compound name
4-(cyclopropylmethylsulfanyl)-1-prop-2-enylpyrazolo[3,4-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

246.09392 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.10120 162.3
[M+Na]+ 269.08314 175.6
[M-H]- 245.08664 165.7
[M+NH4]+ 264.12774 173.6
[M+K]+ 285.05708 168.4
[M+H-H2O]+ 229.09118 153.7
[M+HCOO]- 291.09212 178.6
[M+CH3COO]- 305.10777 173.7
[M+Na-2H]- 267.06859 164.6
[M]+ 246.09337 169.0
[M]- 246.09447 169.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.